(1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol

C15H24O2 — CID 170988921

IUPAC(1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol
SMILESC=C(CCC=C(C)C)[C@@H]1CC=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,13-17H,3,5,7,9H2,1-2,4H3/t13-,14+,15-/m0/s1
InChIKeyRTMOFOADIFIRSF-ZNMIVQPWSA-N
MW236.35 g/mol
LogP2.98
Rot. Bonds4

About (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol

(1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol (PubChem CID 170988921) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol
PubChem CID170988921
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol
SMILESC=C(CCC=C(C)C)[C@@H]1CC=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,13-17H,3,5,7,9H2,1-2,4H3/t13-,14+,15-/m0/s1
InChIKeyRTMOFOADIFIRSF-ZNMIVQPWSA-N
XLogP2.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.98
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,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol (CID 170988921) is (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol is C=C(CCC=C(C)C)[C@@H]1CC=C(C)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol?
The InChIKey is RTMOFOADIFIRSF-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,13-17H,3,5,7,9H2,1-2,4H3/t13-,14+,15-/m0/s1.
What are the key properties of (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol?
(1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol has a molecular weight of 236.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 170988921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).