(2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

C35H64O5 — CID 25015227

IUPAC(2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H]1O[C@@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)CC[C@H]1O
InChIInChI=1S/C35H64O5/c1-3-4-5-6-7-8-13-16-19-22-25-33-32(37)26-27-34(40-33)31(36)24-21-18-15-12-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1
InChIKeyVQQKSZWQASCCJP-OTUMHNDOSA-N
MW564.89 g/mol
LogP9.12
Rot. Bonds25

About (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 25015227) has the molecular formula C35H64O5 and a molecular weight of 564.89 g/mol. Its IUPAC name is (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
PubChem CID25015227
Molecular FormulaC35H64O5
Molecular Weight564.89 g/mol
Exact Mass564.48
IUPAC Name(2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H]1O[C@@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)CC[C@H]1O
InChIInChI=1S/C35H64O5/c1-3-4-5-6-7-8-13-16-19-22-25-33-32(37)26-27-34(40-33)31(36)24-21-18-15-12-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1
InChIKeyVQQKSZWQASCCJP-OTUMHNDOSA-N
XLogP9.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.89
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(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)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 171120673
(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 154496465
(2R)-4-[(8R,13R)-8,13-dihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162966511
(2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 10962901
(2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 125037722
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
CID 154496381
(2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 162990660
(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
(2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one
CID 44559091
(2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11671574

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (CID 25015227) is (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H]1O[C@@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)CC[C@H]1O.
What is the InChIKey of (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is VQQKSZWQASCCJP-OTUMHNDOSA-N. The full InChI is InChI=1S/C35H64O5/c1-3-4-5-6-7-8-13-16-19-22-25-33-32(37)26-27-34(40-33)31(36)24-21-18-15-12-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1.
What are the key properties of (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 564.89 g/mol, XLogP of 9.12, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 25015227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).