4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C37H66O6 — CID 131750930

IUPAC4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-13-12-14-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h15,18,28,30,32-36,38-40H,3-14,16-17,19-27,29H2,1-2H3/b18-15-
InChIKeyOZWNHDYKRQUFSF-SDXDJHTJSA-N
MW606.93 g/mol
LogP8.65
Rot. Bonds27

About 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 131750930) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID131750930
Molecular FormulaC37H66O6
Molecular Weight606.93 g/mol
Exact Mass606.49
IUPAC Name4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-13-12-14-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h15,18,28,30,32-36,38-40H,3-14,16-17,19-27,29H2,1-2H3/b18-15-
InChIKeyOZWNHDYKRQUFSF-SDXDJHTJSA-N
XLogP8.65
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-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 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 131750930) is 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1.
What is the InChIKey of 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is OZWNHDYKRQUFSF-SDXDJHTJSA-N. The full InChI is InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-13-12-14-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h15,18,28,30,32-36,38-40H,3-14,16-17,19-27,29H2,1-2H3/b18-15-.
What are the key properties of 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 606.93 g/mol, XLogP of 8.65, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 131750930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).