(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one

C37H64O4 — CID 88860571

IUPAC(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
SMILESCCCCCCCCCCC/C=C\CC1OC1CCC1OC1CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)39-37(32)38/h20,23,30-31,33-36H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33?,34?,35?,36?/m0/s1
InChIKeyRYIMYESHTWUXGY-WOSXMPJKSA-N
MW572.92 g/mol
LogP10.72
Rot. Bonds28

About (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one

(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one (PubChem CID 88860571) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
PubChem CID88860571
Molecular FormulaC37H64O4
Molecular Weight572.92 g/mol
Exact Mass572.48
IUPAC Name(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
SMILESCCCCCCCCCCC/C=C\CC1OC1CCC1OC1CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)39-37(32)38/h20,23,30-31,33-36H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33?,34?,35?,36?/m0/s1
InChIKeyRYIMYESHTWUXGY-WOSXMPJKSA-N
XLogP10.72
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[(E)-16-[(2S,3S)-3-dodecyloxiran-2-yl]hexadec-13-enyl]-2-methyl-2H-furan-5-one
CID 154496528
(2R)-4-[12-[(2R,3R)-3-[2-[(2R,3S)-3-[2-[(2R,3R)-3-decyloxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 162895039
(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
CID 101256892
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 52915941
4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
CID 10770098
(2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-2H-furan-5-one
CID 162927180
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
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,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one (CID 88860571) is (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one is CCCCCCCCCCC/C=C\CC1OC1CCC1OC1CCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
The InChIKey is RYIMYESHTWUXGY-WOSXMPJKSA-N. The full InChI is InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)39-37(32)38/h20,23,30-31,33-36H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33?,34?,35?,36?/m0/s1.
What are the key properties of (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one has a molecular weight of 572.92 g/mol, XLogP of 10.72, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one is sourced from PubChem (CID 88860571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).