(3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol

C15H22O4 — CID 156581086

IUPAC(3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol
SMILESCC=CC=C[C@@H]1CC2=C(CO1)[C@@H](O)[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C15H22O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-6,11,13-14,16-18H,7-9H2,1-2H3/t11-,13+,14-,15-/m1/s1
InChIKeySYVFTMNVSBBWJI-FAAHXZRKSA-N
MW266.34 g/mol
LogP1.08
Rot. Bonds2

About (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol

(3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol (PubChem CID 156581086) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol.

Molecular Properties

Compound Name(3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol
PubChem CID156581086
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol
SMILESCC=CC=C[C@@H]1CC2=C(CO1)[C@@H](O)[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C15H22O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-6,11,13-14,16-18H,7-9H2,1-2H3/t11-,13+,14-,15-/m1/s1
InChIKeySYVFTMNVSBBWJI-FAAHXZRKSA-N
XLogP1.08
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol 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 (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol?
The IUPAC name of (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol (CID 156581086) is (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol.
What is the SMILES notation for (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol?
The canonical SMILES for (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol is CC=CC=C[C@@H]1CC2=C(CO1)[C@@H](O)[C@](C)(O)[C@@H](O)C2.
What is the InChIKey of (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol?
The InChIKey is SYVFTMNVSBBWJI-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-6,11,13-14,16-18H,7-9H2,1-2H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol?
(3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol has a molecular weight of 266.34 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8R)-7-methyl-3-penta-1,3-dienyl-1,3,4,5,6,8-hexahydroisochromene-6,7,8-triol is sourced from PubChem (CID 156581086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).