4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

C37H66O8 — CID 5116866

IUPAC4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)32(40)20-21-33(41)34-23-24-36(45-34)35-22-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
InChIKeyXPAKKKLOWFSUAV-UHFFFAOYSA-N
MW638.93 g/mol
LogP6.83
Rot. Bonds25

About 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (PubChem CID 5116866) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
PubChem CID5116866
Molecular FormulaC37H66O8
Molecular Weight638.93 g/mol
Exact Mass638.48
IUPAC Name4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)32(40)20-21-33(41)34-23-24-36(45-34)35-22-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
InChIKeyXPAKKKLOWFSUAV-UHFFFAOYSA-N
XLogP6.83
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (CID 5116866) is 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC(O)C(O)CCC(O)C1CCC(C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1.
What is the InChIKey of 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The InChIKey is XPAKKKLOWFSUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)32(40)20-21-33(41)34-23-24-36(45-34)35-22-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3.
What are the key properties of 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one has a molecular weight of 638.93 g/mol, XLogP of 6.83, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 5116866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).