(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol

C15H28O2 — CID 163040059

IUPAC(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)[C@H]([C@@H](C)CCC[C@H](C)CO)CC1
InChIInChI=1S/C15H28O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h9,12-17H,4-8,10H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyGEEPKSLYIJDCEN-ZQDZILKHSA-N
MW240.39 g/mol
LogP3.14
Rot. Bonds6

About (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol

(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol (PubChem CID 163040059) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol
PubChem CID163040059
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)[C@H]([C@@H](C)CCC[C@H](C)CO)CC1
InChIInChI=1S/C15H28O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h9,12-17H,4-8,10H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyGEEPKSLYIJDCEN-ZQDZILKHSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol?
The IUPAC name of (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol (CID 163040059) is (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol is CC1=C[C@@H](O)[C@H]([C@@H](C)CCC[C@H](C)CO)CC1.
What is the InChIKey of (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol?
The InChIKey is GEEPKSLYIJDCEN-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H28O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h9,12-17H,4-8,10H2,1-3H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol?
(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol has a molecular weight of 240.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 163040059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).