(2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one

C35H64O3 — CID 163184245

IUPAC(2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCC1OC1CCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h30-31,33-34H,3-29H2,1-2H3/t31-,33?,34?/m0/s1
InChIKeyXJQKURJYKDNSMQ-IFCXPLTASA-N
MW532.89 g/mol
LogP11.18
Rot. Bonds28

About (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one

(2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one (PubChem CID 163184245) has the molecular formula C35H64O3 and a molecular weight of 532.89 g/mol. Its IUPAC name is (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one
PubChem CID163184245
Molecular FormulaC35H64O3
Molecular Weight532.89 g/mol
Exact Mass532.49
IUPAC Name(2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCC1OC1CCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h30-31,33-34H,3-29H2,1-2H3/t31-,33?,34?/m0/s1
InChIKeyXJQKURJYKDNSMQ-IFCXPLTASA-N
XLogP11.18
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.89
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one (CID 163184245) is (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one is CCCCCCCCCCCCCCCCCCC1OC1CCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one?
The InChIKey is XJQKURJYKDNSMQ-IFCXPLTASA-N. The full InChI is InChI=1S/C35H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h30-31,33-34H,3-29H2,1-2H3/t31-,33?,34?/m0/s1.
What are the key properties of (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one?
(2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one has a molecular weight of 532.89 g/mol, XLogP of 11.18, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[10-(3-octadecyloxiran-2-yl)decyl]-2H-furan-5-one is sourced from PubChem (CID 163184245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).