2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one

C35H66O6 — CID 78384962

IUPAC2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCC(O)C(O)CCCCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O
InChIInChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3
InChIKeyCKDCUELGODZXPM-UHFFFAOYSA-N
MW582.91 g/mol
LogP8.07
Rot. Bonds29

About 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one

2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one (PubChem CID 78384962) has the molecular formula C35H66O6 and a molecular weight of 582.91 g/mol. Its IUPAC name is 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
PubChem CID78384962
Molecular FormulaC35H66O6
Molecular Weight582.91 g/mol
Exact Mass582.49
IUPAC Name2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCC(O)C(O)CCCCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O
InChIInChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3
InChIKeyCKDCUELGODZXPM-UHFFFAOYSA-N
XLogP8.07
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 162986369
(2S)-4-[(2S,8S,13R,14R,17S,18R)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 154497055
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10746508
(2S)-2-methyl-4-[(2R,8R,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
(2R)-2-methyl-4-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106
(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 10794005
(2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one
CID 162959216
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11319195
(2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10031872

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one?
The IUPAC name of 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one (CID 78384962) is 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one is CCCCCCCCCCCCCCC(O)C(O)CCCCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O.
What is the InChIKey of 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one?
The InChIKey is CKDCUELGODZXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3.
What are the key properties of 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one?
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one has a molecular weight of 582.91 g/mol, XLogP of 8.07, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one is sourced from PubChem (CID 78384962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).