(1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol

C20H36O2 — CID 14780861

IUPAC(1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol
SMILESCC(C)=CCC[C@@]1(C)CC[C@H](CO)[C@@](C)(O)[C@@H]1CC=C(C)C
InChIInChI=1S/C20H36O2/c1-15(2)8-7-12-19(5)13-11-17(14-21)20(6,22)18(19)10-9-16(3)4/h8-9,17-18,21-22H,7,10-14H2,1-6H3/t17-,18-,19+,20-/m1/s1
InChIKeyIYKSOHGWBCNIHJ-YSTOQKLRSA-N
MW308.51 g/mol
LogP4.86
Rot. Bonds6

About (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol

(1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol (PubChem CID 14780861) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol
PubChem CID14780861
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol
SMILESCC(C)=CCC[C@@]1(C)CC[C@H](CO)[C@@](C)(O)[C@@H]1CC=C(C)C
InChIInChI=1S/C20H36O2/c1-15(2)8-7-12-19(5)13-11-17(14-21)20(6,22)18(19)10-9-16(3)4/h8-9,17-18,21-22H,7,10-14H2,1-6H3/t17-,18-,19+,20-/m1/s1
InChIKeyIYKSOHGWBCNIHJ-YSTOQKLRSA-N
XLogP4.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20197108
3beta-7-Drimene-3,11-diol
CID 14433088
(Z)-2-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]but-2-ene-1,4-diol
CID 71607614
Sagittariol
CID 101603339
Camelliol B
CID 6476389
Xylarinorditerpene I
CID 156014352
alpha-Irigermanal
CID 5477835
Sandaracopimaradienediol
CID 12313649
Iridal
CID 5318463

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol?
The IUPAC name of (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol (CID 14780861) is (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol?
The canonical SMILES for (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol is CC(C)=CCC[C@@]1(C)CC[C@H](CO)[C@@](C)(O)[C@@H]1CC=C(C)C.
What is the InChIKey of (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol?
The InChIKey is IYKSOHGWBCNIHJ-YSTOQKLRSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(2)8-7-12-19(5)13-11-17(14-21)20(6,22)18(19)10-9-16(3)4/h8-9,17-18,21-22H,7,10-14H2,1-6H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol?
(1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol has a molecular weight of 308.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R)-6-(hydroxymethyl)-1,3-dimethyl-2-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)cyclohexan-1-ol is sourced from PubChem (CID 14780861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).