2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C42H75F3O8 — CID 164916231

About 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916231) has the molecular formula C42H75F3O8 and a molecular weight of 765.05 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 164916231
• Molecular Formula: C42H75F3O8
• Molecular Weight: 765.05 g/mol
• Exact Mass: 764.54
• IUPAC Name: 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC12CC(C(F)F)(C1)C2)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C42H75F3O8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-33(47)35(48)31(27-52-39-38(51)37(50)36(49)34(26-46)53-39)25-32(43)22-19-16-13-11-12-15-18-21-24-41-28-42(29-41,30-41)40(44)45/h25,31,33-40,46-51H,2-24,26-30H2,1H3/b32-25+/t31-,33+,34?,35-,36?,37?,38?,39?,41?,42?/m0/s1
• InChIKey: HBTHCCOBZYTBNM-YJSWDRBKSA-N
• XLogP: 8.42
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.05
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916231) is 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC12CC(C(F)F)(C1)C2)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HBTHCCOBZYTBNM-YJSWDRBKSA-N. The full InChI is InChI=1S/C42H75F3O8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-33(47)35(48)31(27-52-39-38(51)37(50)36(49)34(26-46)53-39)25-32(43)22-19-16-13-11-12-15-18-21-24-41-28-42(29-41,30-41)40(44)45/h25,31,33-40,46-51H,2-24,26-30H2,1H3/b32-25+/t31-,33+,34?,35-,36?,37?,38?,39?,41?,42?/m0/s1.

What are the key properties of 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 765.05 g/mol, XLogP of 8.42, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).