(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one

C38H68O4 — CID 52915941

IUPAC(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC/C=C\CCC(CCC1OC1CCCCCCCCCCCCC1=C[C@H](C)OC1=O)OC
InChIInChI=1S/C38H68O4/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-35(40-3)30-31-37-36(42-37)29-26-23-20-17-14-13-15-18-21-24-27-34-32-33(2)41-38(34)39/h19,22,32-33,35-37H,4-18,20-21,23-31H2,1-3H3/b22-19-/t33-,35?,36?,37?/m0/s1
InChIKeyHWALEBMVTNUBLK-ZIBIYDMNSA-N
MW588.96 g/mol
LogP11.36
Rot. Bonds30

About (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one

(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one (PubChem CID 52915941) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
PubChem CID52915941
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Name(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC/C=C\CCC(CCC1OC1CCCCCCCCCCCCC1=C[C@H](C)OC1=O)OC
InChIInChI=1S/C38H68O4/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-35(40-3)30-31-37-36(42-37)29-26-23-20-17-14-13-15-18-21-24-27-34-32-33(2)41-38(34)39/h19,22,32-33,35-37H,4-18,20-21,23-31H2,1-3H3/b22-19-/t33-,35?,36?,37?/m0/s1
InChIKeyHWALEBMVTNUBLK-ZIBIYDMNSA-N
XLogP11.36
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 511.36
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'}

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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
(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
(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
CID 101256892
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
(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
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
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)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
CID 10393904
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one (CID 52915941) is (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC/C=C\CCC(CCC1OC1CCCCCCCCCCCCC1=C[C@H](C)OC1=O)OC.
What is the InChIKey of (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
The InChIKey is HWALEBMVTNUBLK-ZIBIYDMNSA-N. The full InChI is InChI=1S/C38H68O4/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-35(40-3)30-31-37-36(42-37)29-26-23-20-17-14-13-15-18-21-24-27-34-32-33(2)41-38(34)39/h19,22,32-33,35-37H,4-18,20-21,23-31H2,1-3H3/b22-19-/t33-,35?,36?,37?/m0/s1.
What are the key properties of (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one has a molecular weight of 588.96 g/mol, XLogP of 11.36, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 52915941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).