(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

C13H24O3 — CID 162990853

IUPAC(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C[C@H](O)CC(C)(C)[C@@]1(O)CC[C@H](C)O
InChIInChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3/t10-,11-,13+/m0/s1
InChIKeyJZLWGWGGZALHGM-GMXVVIOVSA-N
MW228.33 g/mol
LogP1.62
Rot. Bonds3

About (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 162990853) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
PubChem CID162990853
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C[C@H](O)CC(C)(C)[C@@]1(O)CC[C@H](C)O
InChIInChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3/t10-,11-,13+/m0/s1
InChIKeyJZLWGWGGZALHGM-GMXVVIOVSA-N
XLogP1.62
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 162990853) is (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is CC1=C[C@H](O)CC(C)(C)[C@@]1(O)CC[C@H](C)O.
What is the InChIKey of (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The InChIKey is JZLWGWGGZALHGM-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3/t10-,11-,13+/m0/s1.
What are the key properties of (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 228.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 162990853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).