2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

C37H66O7 — CID 131750934

IUPAC2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-
InChIKeyXHKLAUPULLMCQU-VBKFSLOCSA-N
MW622.93 g/mol
LogP7.62
Rot. Bonds27

About 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 131750934) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID131750934
Molecular FormulaC37H66O7
Molecular Weight622.93 g/mol
Exact Mass622.48
IUPAC Name2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-
InChIKeyXHKLAUPULLMCQU-VBKFSLOCSA-N
XLogP7.62
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 131750934) is 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O1.
What is the InChIKey of 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is XHKLAUPULLMCQU-VBKFSLOCSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-.
What are the key properties of 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 622.93 g/mol, XLogP of 7.62, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2,10,13-trihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 131750934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).