2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C45H81FO8 — CID 170682558

IUPAC2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC1=CC[C@H]2C[C@@H]1C2(C)C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C45H81FO8/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-38(48)40(49)34(32-53-44-43(52)42(51)41(50)39(31-47)54-44)29-36(46)25-22-19-16-14-13-15-18-21-24-33-27-28-35-30-37(33)45(35,2)3/h27,29,34-35,37-44,47-52H,4-26,28,30-32H2,1-3H3/b36-29+/t34-,35-,37-,38+,39?,40-,41?,42?,43?,44?/m0/s1
InChIKeyYRLVHQXAXGGJNV-OYLFLZLISA-N
MW769.13 g/mol
LogP8.98
Rot. Bonds31

About 2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682558) has the molecular formula C45H81FO8 and a molecular weight of 769.13 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682558
Molecular FormulaC45H81FO8
Molecular Weight769.13 g/mol
Exact Mass768.59
IUPAC Name2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC1=CC[C@H]2C[C@@H]1C2(C)C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C45H81FO8/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-38(48)40(49)34(32-53-44-43(52)42(51)41(50)39(31-47)54-44)29-36(46)25-22-19-16-14-13-15-18-21-24-33-27-28-35-30-37(33)45(35,2)3/h27,29,34-35,37-44,47-52H,4-26,28,30-32H2,1-3H3/b36-29+/t34-,35-,37-,38+,39?,40-,41?,42?,43?,44?/m0/s1
InChIKeyYRLVHQXAXGGJNV-OYLFLZLISA-N
XLogP8.98
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.13
LogP ≤ 58.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-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-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682558) is 2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-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-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-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-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-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)CCCCCCCCCCC1=CC[C@H]2C[C@@H]1C2(C)C)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YRLVHQXAXGGJNV-OYLFLZLISA-N. The full InChI is InChI=1S/C45H81FO8/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-38(48)40(49)34(32-53-44-43(52)42(51)41(50)39(31-47)54-44)29-36(46)25-22-19-16-14-13-15-18-21-24-33-27-28-35-30-37(33)45(35,2)3/h27,29,34-35,37-44,47-52H,4-26,28,30-32H2,1-3H3/b36-29+/t34-,35-,37-,38+,39?,40-,41?,42?,43?,44?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-12-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 769.13 g/mol, XLogP of 8.98, 31 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-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).