(2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one

C35H62O3 — CID 101006011

IUPAC(2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H]1O[C@H]1CC/C=C\CCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33+,34-/m0/s1
InChIKeyLMDZVARATIVDAM-BEUIWZDMSA-N
MW530.88 g/mol
LogP10.95
Rot. Bonds27

About (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one

(2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one (PubChem CID 101006011) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one
PubChem CID101006011
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Name(2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H]1O[C@H]1CC/C=C\CCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33+,34-/m0/s1
InChIKeyLMDZVARATIVDAM-BEUIWZDMSA-N
XLogP10.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Epoxymurin-A
CID 5281161
Muricadienin
CID 101949818
Tonkinelin
CID 3083512
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
CID 131753067
Ginsenoyne A linoleate
CID 131753066
Epomusenin A
CID 10507050
Panaxydol linoleate
CID 101663293
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
Tenuifolide B
CID 44557421
Squamostanal A
CID 85308895
Reticulatamone
CID 85315312
Reticulatamol
CID 85355815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one (CID 101006011) is (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one is CCCCCCCCCCCCCC[C@H]1O[C@H]1CC/C=C\CCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one?
The InChIKey is LMDZVARATIVDAM-BEUIWZDMSA-N. The full InChI is InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33+,34-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one has a molecular weight of 530.88 g/mol, XLogP of 10.95, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one is sourced from PubChem (CID 101006011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).