(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one

C37H70O4 — CID 3083512

IUPAC(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H70O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h32-33,35-36,38-39H,3-31H2,1-2H3/t33-,35+,36+/m0/s1
InChIKeyMECGDTAEMVIQNQ-DFOKCWARSA-N
MW578.96 g/mol
LogP10.91
Rot. Bonds31

About (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one

(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one (PubChem CID 3083512) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
PubChem CID3083512
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Name(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H70O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h32-33,35-36,38-39H,3-31H2,1-2H3/t33-,35+,36+/m0/s1
InChIKeyMECGDTAEMVIQNQ-DFOKCWARSA-N
XLogP10.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
(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
(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
(2S)-4-[(17S)-17-hydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
CID 162880099
(2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one
CID 101423931

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one (CID 3083512) is (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one?
The InChIKey is MECGDTAEMVIQNQ-DFOKCWARSA-N. The full InChI is InChI=1S/C37H70O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h32-33,35-36,38-39H,3-31H2,1-2H3/t33-,35+,36+/m0/s1.
What are the key properties of (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one has a molecular weight of 578.96 g/mol, XLogP of 10.91, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 3083512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).