5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

C35H64O7 — CID 73088235

IUPAC5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChIKeyFUIXSBBJEDTCNV-UHFFFAOYSA-N
MW596.89 g/mol
LogP7.35
Rot. Bonds26

About 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 73088235) has the molecular formula C35H64O7 and a molecular weight of 596.89 g/mol. Its IUPAC name is 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID73088235
Molecular FormulaC35H64O7
Molecular Weight596.89 g/mol
Exact Mass596.47
IUPAC Name5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChIKeyFUIXSBBJEDTCNV-UHFFFAOYSA-N
XLogP7.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.89
LogP ≤ 57.35
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 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (CID 73088235) is 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is FUIXSBBJEDTCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3.
What are the key properties of 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 596.89 g/mol, XLogP of 7.35, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 73088235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).