(5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one

C22H28O5 — CID 162872973

IUPAC(5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one
SMILESCO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1
InChIInChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17-14-22(26-4,27-21(17)25)19-13-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+/t22-/m0/s1
InChIKeyFCRKCTMVNYZRSA-NAVGAYGYSA-N
MW372.46 g/mol
LogP4.85
Rot. Bonds8

About (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one

(5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one (PubChem CID 162872973) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one.

Molecular Properties

Compound Name(5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one
PubChem CID162872973
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one
SMILESCO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1
InChIInChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17-14-22(26-4,27-21(17)25)19-13-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+/t22-/m0/s1
InChIKeyFCRKCTMVNYZRSA-NAVGAYGYSA-N
XLogP4.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one 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 (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one?
The IUPAC name of (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one (CID 162872973) is (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one.
What is the SMILES notation for (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one?
The canonical SMILES for (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one is CO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1.
What is the InChIKey of (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one?
The InChIKey is FCRKCTMVNYZRSA-NAVGAYGYSA-N. The full InChI is InChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17-14-22(26-4,27-21(17)25)19-13-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+/t22-/m0/s1.
What are the key properties of (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one?
(5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one has a molecular weight of 372.46 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxyfuran-2-one is sourced from PubChem (CID 162872973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).