(5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C41H68O4S — CID 10865229

About (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10865229) has the molecular formula C41H68O4S and a molecular weight of 657.06 g/mol. Its IUPAC name is (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

• Compound Name: (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• PubChem CID: 10865229
• Molecular Formula: C41H68O4S
• Molecular Weight: 657.06 g/mol
• Exact Mass: 656.48
• IUPAC Name: (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• SMILES: CCCCCCCCCCCC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CCCCCCCCCCCCC1(Sc2ccccc2)C[C@H](C)OC1=O
• InChI: InChI=1S/C41H68O4S/c1-3-4-5-6-7-8-11-14-17-23-28-36-38(44-36)30-31-39-37(45-39)29-24-18-15-12-9-10-13-16-19-25-32-41(33-34(2)43-40(41)42)46-35-26-21-20-22-27-35/h20-22,26-27,34,36-39H,3-19,23-25,28-33H2,1-2H3/t34-,36+,37-,38-,39+,41?/m0/s1
• InChIKey: GEPDYNQYNZNTJU-BCTBFLTFSA-N
• XLogP: 12.16
• TPSA: 51.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.06
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The IUPAC name of (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10865229) is (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

What is the SMILES notation for (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The canonical SMILES for (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CCCCCCCCCCCCC1(Sc2ccccc2)C[C@H](C)OC1=O.

What is the InChIKey of (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The InChIKey is GEPDYNQYNZNTJU-BCTBFLTFSA-N. The full InChI is InChI=1S/C41H68O4S/c1-3-4-5-6-7-8-11-14-17-23-28-36-38(44-36)30-31-39-37(45-39)29-24-18-15-12-9-10-13-16-19-25-32-41(33-34(2)43-40(41)42)46-35-26-21-20-22-27-35/h20-22,26-27,34,36-39H,3-19,23-25,28-33H2,1-2H3/t34-,36+,37-,38-,39+,41?/m0/s1.

What are the key properties of (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

(5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 657.06 g/mol, XLogP of 12.16, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[12-[(2S,3R)-3-[2-[(2S,3R)-3-dodecyloxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10865229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).