4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one

C35H66O8 — CID 85270250

IUPAC4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C(O)CCC(O)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O
InChIInChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3
InChIKeyIRCFRVYGUCFTPA-UHFFFAOYSA-N
MW614.91 g/mol
LogP6.02
Rot. Bonds29

About 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one

4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one (PubChem CID 85270250) has the molecular formula C35H66O8 and a molecular weight of 614.91 g/mol. Its IUPAC name is 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one
PubChem CID85270250
Molecular FormulaC35H66O8
Molecular Weight614.91 g/mol
Exact Mass614.48
IUPAC Name4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C(O)CCC(O)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O
InChIInChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3
InChIKeyIRCFRVYGUCFTPA-UHFFFAOYSA-N
XLogP6.02
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 56.02
H-Bond Donors ≤ 56
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-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one (CID 85270250) is 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C(O)CCC(O)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O.
What is the InChIKey of 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one?
The InChIKey is IRCFRVYGUCFTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3.
What are the key properties of 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one?
4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one has a molecular weight of 614.91 g/mol, XLogP of 6.02, 29 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 85270250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).