4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one

C35H62O7 — CID 75052023

IUPAC4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3
InChIKeyQCICHLFBIUXRKT-UHFFFAOYSA-N
MW594.87 g/mol
LogP7.27
Rot. Bonds26

About 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one

4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one (PubChem CID 75052023) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one
PubChem CID75052023
Molecular FormulaC35H62O7
Molecular Weight594.87 g/mol
Exact Mass594.45
IUPAC Name4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3
InChIKeyQCICHLFBIUXRKT-UHFFFAOYSA-N
XLogP7.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one (CID 75052023) is 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC(O)CC2=CC(C)OC2=O)O1.
What is the InChIKey of 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is QCICHLFBIUXRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3.
What are the key properties of 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one?
4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 594.87 g/mol, XLogP of 7.27, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 75052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).