(1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol

C29H40O3 — CID 101025325

IUPAC(1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESC=CC1=C(C)CC[C@@](O)([C@@H](O)C2=CCC[C@H](OCc3ccccc3)[C@@]2(C)/C=C/C)C1(C)C
InChIInChI=1S/C29H40O3/c1-7-18-28(6)24(15-12-16-25(28)32-20-22-13-10-9-11-14-22)26(30)29(31)19-17-21(3)23(8-2)27(29,4)5/h7-11,13-15,18,25-26,30-31H,2,12,16-17,19-20H2,1,3-6H3/b18-7+/t25-,26-,28-,29+/m0/s1
InChIKeyUWDSLJXBFLUMRN-IHYCBBCCSA-N
MW436.64 g/mol
LogP6.29
Rot. Bonds7

About (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol

(1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol (PubChem CID 101025325) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
PubChem CID101025325
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name(1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESC=CC1=C(C)CC[C@@](O)([C@@H](O)C2=CCC[C@H](OCc3ccccc3)[C@@]2(C)/C=C/C)C1(C)C
InChIInChI=1S/C29H40O3/c1-7-18-28(6)24(15-12-16-25(28)32-20-22-13-10-9-11-14-22)26(30)29(31)19-17-21(3)23(8-2)27(29,4)5/h7-11,13-15,18,25-26,30-31H,2,12,16-17,19-20H2,1,3-6H3/b18-7+/t25-,26-,28-,29+/m0/s1
InChIKeyUWDSLJXBFLUMRN-IHYCBBCCSA-N
XLogP6.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one
CID 10658885
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
(1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile
CID 102380655
[(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone
CID 23642462
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
CID 11311604
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
(1S,3S,4R)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-ol
CID 102188862
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol
CID 10785793

Frequently Asked Questions

What is the IUPAC name of (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol (CID 101025325) is (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol is C=CC1=C(C)CC[C@@](O)([C@@H](O)C2=CCC[C@H](OCc3ccccc3)[C@@]2(C)/C=C/C)C1(C)C.
What is the InChIKey of (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The InChIKey is UWDSLJXBFLUMRN-IHYCBBCCSA-N. The full InChI is InChI=1S/C29H40O3/c1-7-18-28(6)24(15-12-16-25(28)32-20-22-13-10-9-11-14-22)26(30)29(31)19-17-21(3)23(8-2)27(29,4)5/h7-11,13-15,18,25-26,30-31H,2,12,16-17,19-20H2,1,3-6H3/b18-7+/t25-,26-,28-,29+/m0/s1.
What are the key properties of (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
(1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol has a molecular weight of 436.64 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 101025325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).