2-[2-hydroxy-3-[(1S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol
PubChem CID: 5316936
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[2-hydroxy-3-[(1S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C38H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEYQILFFUHBUTP-HWOXFOCPSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.018 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.453 |
| Compound Name | 2-[2-hydroxy-3-[(1S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 538.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.669359200000002 |
| Inchi | InChI=1S/C38H50O2/c1-9-11-27-19-33(31-17-25(7)13-15-29(31)23(3)4)37(39)35(21-27)36-22-28(12-10-2)20-34(38(36)40)32-18-26(8)14-16-30(32)24(5)6/h9-10,17-24,29-32,39-40H,1-2,11-16H2,3-8H3/t29-,30?,31?,32+/m0/s1 |
| Smiles | CC1=C[C@H](C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)C4C=C(CC[C@H]4C(C)C)C)O)CC=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients