(2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol

C17H28O2 — CID 11708738

IUPAC(2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol
SMILESCC(C)[C@H]1C=C(C[C@H](O)C#CC(C)(C)O)[C@H](C)CC1
InChIInChI=1S/C17H28O2/c1-12(2)14-7-6-13(3)15(10-14)11-16(18)8-9-17(4,5)19/h10,12-14,16,18-19H,6-7,11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeyQECQHWZBMPJKJJ-IIAWOOMASA-N
MW264.41 g/mol
LogP3.14
Rot. Bonds3

About (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol

(2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol (PubChem CID 11708738) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol.

Molecular Properties

Compound Name(2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol
PubChem CID11708738
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol
SMILESCC(C)[C@H]1C=C(C[C@H](O)C#CC(C)(C)O)[C@H](C)CC1
InChIInChI=1S/C17H28O2/c1-12(2)14-7-6-13(3)15(10-14)11-16(18)8-9-17(4,5)19/h10,12-14,16,18-19H,6-7,11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeyQECQHWZBMPJKJJ-IIAWOOMASA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol with MolForge

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Launch Full Analysis

Related Compounds

Camelliol C
CID 6476390
Lepidiumsesterterpenol
CID 10643653
alpha-Ethyl-2,4-dimethyl-3-cyclohexene-1-methanol
CID 118112370
Strongylodiol C
CID 10548347
cis-p-Menth-4-en-1,2-diol
CID 91748716
(1r,2r)-p-Menth-4(5)-ene-1,2-diol
CID 14262893
6-Hydroxy-4-(1-hydroxy-1-methylethyl)-1-cyclohexene-1-ethanol
CID 3035517
4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol
CID 131751388
1-Cyclohexene-1-ethanol, 4-(1-methylethyl)-, monohydroxy deriv.
CID 133065488
(1S,5R,6R)-5-[(2R)-2-hydroxybutan-2-yl]-2-methyl-6-(2-methylprop-1-enyl)cyclohex-2-en-1-ol
CID 11843778
(3S)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-6-ene-2,3-diol
CID 162914905
(3R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-6-ene-2,3-diol
CID 162914906

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol?
The IUPAC name of (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol (CID 11708738) is (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol.
What is the SMILES notation for (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol?
The canonical SMILES for (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol is CC(C)[C@H]1C=C(C[C@H](O)C#CC(C)(C)O)[C@H](C)CC1.
What is the InChIKey of (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol?
The InChIKey is QECQHWZBMPJKJJ-IIAWOOMASA-N. The full InChI is InChI=1S/C17H28O2/c1-12(2)14-7-6-13(3)15(10-14)11-16(18)8-9-17(4,5)19/h10,12-14,16,18-19H,6-7,11H2,1-5H3/t13-,14-,16-/m1/s1.
What are the key properties of (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol?
(2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol has a molecular weight of 264.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]hex-3-yne-2,5-diol is sourced from PubChem (CID 11708738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).