(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol

C14H26O4 — CID 91885086

IUPAC(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCO[C@@]1(/C=C/[C@@H](C)O)C(C)(C)C[C@@H](O)C[C@]1(C)O
InChIInChI=1S/C14H26O4/c1-10(15)6-7-14(18-5)12(2,3)8-11(16)9-13(14,4)17/h6-7,10-11,15-17H,8-9H2,1-5H3/b7-6+/t10-,11-,13+,14+/m1/s1
InChIKeyUIQSLOCCENWDIG-UYJPZPQLSA-N
MW258.36 g/mol
LogP1.24
Rot. Bonds3

About (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol

(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 91885086) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol
PubChem CID91885086
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCO[C@@]1(/C=C/[C@@H](C)O)C(C)(C)C[C@@H](O)C[C@]1(C)O
InChIInChI=1S/C14H26O4/c1-10(15)6-7-14(18-5)12(2,3)8-11(16)9-13(14,4)17/h6-7,10-11,15-17H,8-9H2,1-5H3/b7-6+/t10-,11-,13+,14+/m1/s1
InChIKeyUIQSLOCCENWDIG-UYJPZPQLSA-N
XLogP1.24
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol (CID 91885086) is (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol is CO[C@@]1(/C=C/[C@@H](C)O)C(C)(C)C[C@@H](O)C[C@]1(C)O.
What is the InChIKey of (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol?
The InChIKey is UIQSLOCCENWDIG-UYJPZPQLSA-N. The full InChI is InChI=1S/C14H26O4/c1-10(15)6-7-14(18-5)12(2,3)8-11(16)9-13(14,4)17/h6-7,10-11,15-17H,8-9H2,1-5H3/b7-6+/t10-,11-,13+,14+/m1/s1.
What are the key properties of (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol?
(1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 258.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-6-methoxy-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 91885086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).