2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C43H77FO8 — CID 164916161

IUPAC2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-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)CCCCCCCCCC[C@H]1C[C@H]2C=C[C@@H]1C2)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C43H77FO8/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-37(46)39(47)35(31-51-43-42(50)41(49)40(48)38(30-45)52-43)29-36(44)23-20-17-14-12-11-13-16-19-22-33-27-32-25-26-34(33)28-32/h25-26,29,32-35,37-43,45-50H,2-24,27-28,30-31H2,1H3/b36-29+/t32-,33+,34-,35+,37-,38?,39+,40?,41?,42?,43?/m1/s1
InChIKeyYFIPUDFHYLWPOH-AIFBJJNTSA-N
MW741.08 g/mol
LogP8.20
Rot. Bonds31

About 2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916161) has the molecular formula C43H77FO8 and a molecular weight of 741.08 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-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,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164916161
Molecular FormulaC43H77FO8
Molecular Weight741.08 g/mol
Exact Mass740.56
IUPAC Name2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-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)CCCCCCCCCC[C@H]1C[C@H]2C=C[C@@H]1C2)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C43H77FO8/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-37(46)39(47)35(31-51-43-42(50)41(49)40(48)38(30-45)52-43)29-36(44)23-20-17-14-12-11-13-16-19-22-33-27-32-25-26-34(33)28-32/h25-26,29,32-35,37-43,45-50H,2-24,27-28,30-31H2,1H3/b36-29+/t32-,33+,34-,35+,37-,38?,39+,40?,41?,42?,43?/m1/s1
InChIKeyYFIPUDFHYLWPOH-AIFBJJNTSA-N
XLogP8.20
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 58.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-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,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916161) is 2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-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,2S,4R)-2-bicyclo[2.2.1]hept-5-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,2S,4R)-2-bicyclo[2.2.1]hept-5-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)CCCCCCCCCC[C@H]1C[C@H]2C=C[C@@H]1C2)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YFIPUDFHYLWPOH-AIFBJJNTSA-N. The full InChI is InChI=1S/C43H77FO8/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-37(46)39(47)35(31-51-43-42(50)41(49)40(48)38(30-45)52-43)29-36(44)23-20-17-14-12-11-13-16-19-22-33-27-32-25-26-34(33)28-32/h25-26,29,32-35,37-43,45-50H,2-24,27-28,30-31H2,1H3/b36-29+/t32-,33+,34-,35+,37-,38?,39+,40?,41?,42?,43?/m1/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 741.08 g/mol, XLogP of 8.20, 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,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).