4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one

C37H66O6 — CID 75295078

IUPAC4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-14-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-15-19-24-32(38)23-18-13-11-12-17-22-31-29-30(2)42-37(31)41/h29-30,33-36,39-40H,3-28H2,1-2H3
InChIKeyNZGIKHMTWDNXAF-UHFFFAOYSA-N
MW606.93 g/mol
LogP9.08
Rot. Bonds28

About 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one

4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 75295078) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one
PubChem CID75295078
Molecular FormulaC37H66O6
Molecular Weight606.93 g/mol
Exact Mass606.49
IUPAC Name4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-14-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-15-19-24-32(38)23-18-13-11-12-17-22-31-29-30(2)42-37(31)41/h29-30,33-36,39-40H,3-28H2,1-2H3
InChIKeyNZGIKHMTWDNXAF-UHFFFAOYSA-N
XLogP9.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one (CID 75295078) is 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1.
What is the InChIKey of 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?
The InChIKey is NZGIKHMTWDNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-14-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-15-19-24-32(38)23-18-13-11-12-17-22-31-29-30(2)42-37(31)41/h29-30,33-36,39-40H,3-28H2,1-2H3.
What are the key properties of 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?
4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 606.93 g/mol, XLogP of 9.08, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 75295078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).