3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one

C44H72O6 — CID 121434143

IUPAC3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one
SMILESCCCCCCCCCCC=CCCCCCc1coc(=O)c(-c2c(O)cc(CCCCCCCCCCCCCCCCC)oc2=O)c1O
InChIInChI=1S/C44H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-36-49-43(47)41(42(37)46)40-39(45)35-38(50-44(40)48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,35-36,45-46H,3-20,22,24-34H2,1-2H3
InChIKeyMBGHVBRKEYFMJS-UHFFFAOYSA-N
MW697.05 g/mol
LogP13.27
Rot. Bonds32

About 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one

3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one (PubChem CID 121434143) has the molecular formula C44H72O6 and a molecular weight of 697.05 g/mol. Its IUPAC name is 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one
PubChem CID121434143
Molecular FormulaC44H72O6
Molecular Weight697.05 g/mol
Exact Mass696.53
IUPAC Name3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one
SMILESCCCCCCCCCCC=CCCCCCc1coc(=O)c(-c2c(O)cc(CCCCCCCCCCCCCCCCC)oc2=O)c1O
InChIInChI=1S/C44H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-36-49-43(47)41(42(37)46)40-39(45)35-38(50-44(40)48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,35-36,45-46H,3-20,22,24-34H2,1-2H3
InChIKeyMBGHVBRKEYFMJS-UHFFFAOYSA-N
XLogP13.27
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 513.27
H-Bond Donors ≤ 52
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 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dihexyl-4-hydroxypyran-2-one
CID 54690712
5,7-dihydroxy-6-methyl-2-[(Z)-pentadec-10-enyl]chromen-4-one
CID 166627072
5,7-dihydroxy-2-[(Z)-pentadec-10-enyl]chromen-4-one
CID 166634856
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione
CID 45258133
2-[(6Z,9Z)-heptadeca-6,9-dienyl]furan
CID 67684448
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-hexadec-5-enyl-3-methylbenzene-1,4-diol
CID 67637176
3-decyl-4-hydroxy-6-methylpyran-2-one
CID 86101794

Frequently Asked Questions

What is the IUPAC name of 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one?
The IUPAC name of 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one (CID 121434143) is 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one.
What is the SMILES notation for 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one?
The canonical SMILES for 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one is CCCCCCCCCCC=CCCCCCc1coc(=O)c(-c2c(O)cc(CCCCCCCCCCCCCCCCC)oc2=O)c1O.
What is the InChIKey of 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one?
The InChIKey is MBGHVBRKEYFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-36-49-43(47)41(42(37)46)40-39(45)35-38(50-44(40)48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,35-36,45-46H,3-20,22,24-34H2,1-2H3.
What are the key properties of 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one?
3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one has a molecular weight of 697.05 g/mol, XLogP of 13.27, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one is sourced from PubChem (CID 121434143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).