(1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol

C21H32O2 — CID 101025322

IUPAC(1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESC=CC1=C(C)CC[C@@](O)([C@H](O)C2=CCCCC2(C)C=C)C1(C)C
InChIInChI=1S/C21H32O2/c1-7-16-15(3)12-14-21(23,19(16,4)5)18(22)17-11-9-10-13-20(17,6)8-2/h7-8,11,18,22-23H,1-2,9-10,12-14H2,3-6H3/t18-,20?,21-/m1/s1
InChIKeyVHTGGMNIZVZGRO-TXZDUHFLSA-N
MW316.49 g/mol
LogP4.70
Rot. Bonds4

About (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol

(1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol (PubChem CID 101025322) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol
PubChem CID101025322
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESC=CC1=C(C)CC[C@@](O)([C@H](O)C2=CCCCC2(C)C=C)C1(C)C
InChIInChI=1S/C21H32O2/c1-7-16-15(3)12-14-21(23,19(16,4)5)18(22)17-11-9-10-13-20(17,6)8-2/h7-8,11,18,22-23H,1-2,9-10,12-14H2,3-6H3/t18-,20?,21-/m1/s1
InChIKeyVHTGGMNIZVZGRO-TXZDUHFLSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.70
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

(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 101025323
1-(6-ethenyl-6-methylcyclohexen-1-yl)-2,3-dimethylbutane-1,2-diol
CID 101025342
1,4-dimethylcyclooct-4-en-1-ol
CID 68739487
2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid
CID 66594871
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
6-[(Z)-2-bromo-2-chloroethenyl]-1,6-dimethylcyclohexene
CID 88826043
2-ethenyl-1,1,3-trimethyl-5,6-dihydroindene
CID 144766027
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
1,3-dimethylcyclohex-2-ene-1,2-dicarbaldehyde
CID 14778498
(1S)-1-ethenyl-3-methylcyclohex-2-en-1-ol
CID 94037696
2-(2,2,5-trimethyl-3,4-dihydropyran-6-yl)penta-2,4-dienal
CID 123414080
(1R)-2-methyl-1-prop-2-enylcyclopent-2-en-1-ol
CID 101354191

Frequently Asked Questions

What is the IUPAC name of (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol (CID 101025322) is (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol is C=CC1=C(C)CC[C@@](O)([C@H](O)C2=CCCCC2(C)C=C)C1(C)C.
What is the InChIKey of (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The InChIKey is VHTGGMNIZVZGRO-TXZDUHFLSA-N. The full InChI is InChI=1S/C21H32O2/c1-7-16-15(3)12-14-21(23,19(16,4)5)18(22)17-11-9-10-13-20(17,6)8-2/h7-8,11,18,22-23H,1-2,9-10,12-14H2,3-6H3/t18-,20?,21-/m1/s1.
What are the key properties of (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
(1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol has a molecular weight of 316.49 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 101025322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).