(1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol

C14H24O4 — CID 15344389

IUPAC(1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol
SMILESC=CC/C=C(\C)[C@H]1[C@H](OC)[C@H](O)CC[C@]1(O)CO
InChIInChI=1S/C14H24O4/c1-4-5-6-10(2)12-13(18-3)11(16)7-8-14(12,17)9-15/h4,6,11-13,15-17H,1,5,7-9H2,2-3H3/b10-6+/t11-,12+,13-,14+/m1/s1
InChIKeyDDWSDXQHBDIKGM-OTTGTSSWSA-N
MW256.34 g/mol
LogP1.02
Rot. Bonds5

About (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol

(1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol (PubChem CID 15344389) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol
PubChem CID15344389
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol
SMILESC=CC/C=C(\C)[C@H]1[C@H](OC)[C@H](O)CC[C@]1(O)CO
InChIInChI=1S/C14H24O4/c1-4-5-6-10(2)12-13(18-3)11(16)7-8-14(12,17)9-15/h4,6,11-13,15-17H,1,5,7-9H2,2-3H3/b10-6+/t11-,12+,13-,14+/m1/s1
InChIKeyDDWSDXQHBDIKGM-OTTGTSSWSA-N
XLogP1.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol?
The IUPAC name of (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol (CID 15344389) is (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol.
What is the SMILES notation for (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol?
The canonical SMILES for (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol is C=CC/C=C(\C)[C@H]1[C@H](OC)[C@H](O)CC[C@]1(O)CO.
What is the InChIKey of (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol?
The InChIKey is DDWSDXQHBDIKGM-OTTGTSSWSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-6-10(2)12-13(18-3)11(16)7-8-14(12,17)9-15/h4,6,11-13,15-17H,1,5,7-9H2,2-3H3/b10-6+/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol?
(1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol has a molecular weight of 256.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-1-(hydroxymethyl)-3-methoxycyclohexane-1,4-diol is sourced from PubChem (CID 15344389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).