(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol

C15H24O3 — CID 14631277

IUPAC(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
SMILESC/C(C#C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C)=C\CO
InChIInChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1
InChIKeyAJDYPKBZJGFSDZ-VXLSFFSTSA-N
MW252.35 g/mol
LogP1.48
Rot. Bonds1

About (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol

(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol (PubChem CID 14631277) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol.

Molecular Properties

Compound Name(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
PubChem CID14631277
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
SMILESC/C(C#C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C)=C\CO
InChIInChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1
InChIKeyAJDYPKBZJGFSDZ-VXLSFFSTSA-N
XLogP1.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The IUPAC name of (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol (CID 14631277) is (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol.
What is the SMILES notation for (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The canonical SMILES for (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol is C/C(C#C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C)=C\CO.
What is the InChIKey of (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The InChIKey is AJDYPKBZJGFSDZ-VXLSFFSTSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1.
What are the key properties of (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol?
(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol has a molecular weight of 252.35 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol is sourced from PubChem (CID 14631277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).