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

C37H71FO8 — CID 170682550

IUPAC2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C37H71FO8/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-31(40)33(41)29(26-30(38)24-22-20-18-16-12-10-8-6-4-2)28-45-37-36(44)35(43)34(42)32(27-39)46-37/h26,29,31-37,39-44H,3-25,27-28H2,1-2H3/b30-26+/t29-,31+,32?,33-,34?,35?,36?,37?/m0/s1
InChIKeyUWLFGUGPTYQHSW-XHBAMBJOSA-N
MW662.97 g/mol
LogP7.01
Rot. Bonds30

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

2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682550) has the molecular formula C37H71FO8 and a molecular weight of 662.97 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682550
Molecular FormulaC37H71FO8
Molecular Weight662.97 g/mol
Exact Mass662.51
IUPAC Name2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C37H71FO8/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-31(40)33(41)29(26-30(38)24-22-20-18-16-12-10-8-6-4-2)28-45-37-36(44)35(43)34(42)32(27-39)46-37/h26,29,31-37,39-44H,3-25,27-28H2,1-2H3/b30-26+/t29-,31+,32?,33-,34?,35?,36?,37?/m0/s1
InChIKeyUWLFGUGPTYQHSW-XHBAMBJOSA-N
XLogP7.01
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.97
LogP ≤ 57.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682550) is 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-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)CCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UWLFGUGPTYQHSW-XHBAMBJOSA-N. The full InChI is InChI=1S/C37H71FO8/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-31(40)33(41)29(26-30(38)24-22-20-18-16-12-10-8-6-4-2)28-45-37-36(44)35(43)34(42)32(27-39)46-37/h26,29,31-37,39-44H,3-25,27-28H2,1-2H3/b30-26+/t29-,31+,32?,33-,34?,35?,36?,37?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 662.97 g/mol, XLogP of 7.01, 30 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)-2-fluorotridec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).