2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one

C35H64O9 — CID 10054746

IUPAC2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3
InChIKeyUAKTZILOYPPNCD-UHFFFAOYSA-N
MW628.89 g/mol
LogP5.00
Rot. Bonds26

About 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one

2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 10054746) has the molecular formula C35H64O9 and a molecular weight of 628.89 g/mol. Its IUPAC name is 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID10054746
Molecular FormulaC35H64O9
Molecular Weight628.89 g/mol
Exact Mass628.46
IUPAC Name2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O1
InChIInChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3
InChIKeyUAKTZILOYPPNCD-UHFFFAOYSA-N
XLogP5.00
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 55.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 10054746) is 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O1.
What is the InChIKey of 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is UAKTZILOYPPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3.
What are the key properties of 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one?
2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 628.89 g/mol, XLogP of 5.00, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 10054746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).