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

C39H73FO8 — CID 164916404

IUPAC2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-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)CCCCCCCCCCC1CC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C39H73FO8/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-33(42)35(43)31(29-47-39-38(46)37(45)36(44)34(28-41)48-39)27-32(40)23-20-17-14-12-11-13-16-19-22-30-25-26-30/h27,30-31,33-39,41-46H,2-26,28-29H2,1H3/b32-27+/t31-,33+,34?,35-,36?,37?,38?,39?/m0/s1
InChIKeyFHMIFVXMGMAZNU-ZGRDEMBFSA-N
MW689.00 g/mol
LogP7.40
Rot. Bonds31

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

2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916404) has the molecular formula C39H73FO8 and a molecular weight of 689.00 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164916404
Molecular FormulaC39H73FO8
Molecular Weight689.00 g/mol
Exact Mass688.53
IUPAC Name2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-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)CCCCCCCCCCC1CC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C39H73FO8/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-33(42)35(43)31(29-47-39-38(46)37(45)36(44)34(28-41)48-39)27-32(40)23-20-17-14-12-11-13-16-19-22-30-25-26-30/h27,30-31,33-39,41-46H,2-26,28-29H2,1H3/b32-27+/t31-,33+,34?,35-,36?,37?,38?,39?/m0/s1
InChIKeyFHMIFVXMGMAZNU-ZGRDEMBFSA-N
XLogP7.40
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 57.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-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-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916404) is 2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)CCCCCCCCCCC1CC1)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FHMIFVXMGMAZNU-ZGRDEMBFSA-N. The full InChI is InChI=1S/C39H73FO8/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-33(42)35(43)31(29-47-39-38(46)37(45)36(44)34(28-41)48-39)27-32(40)23-20-17-14-12-11-13-16-19-22-30-25-26-30/h27,30-31,33-39,41-46H,2-26,28-29H2,1H3/b32-27+/t31-,33+,34?,35-,36?,37?,38?,39?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 689.00 g/mol, XLogP of 7.40, 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-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).