2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C44H81FO8 — CID 164916574

IUPAC2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-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)CCCCCCCCCCC12CCC(CC1)CC2)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C44H81FO8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-37(47)39(48)35(33-52-43-42(51)41(50)40(49)38(32-46)53-43)31-36(45)22-19-16-13-11-12-15-18-21-27-44-28-24-34(25-29-44)26-30-44/h31,34-35,37-43,46-51H,2-30,32-33H2,1H3/b36-31+/t34?,35-,37+,38?,39-,40?,41?,42?,43?,44?/m0/s1
InChIKeyHHTQDSRSSIKBHK-YSAJSFILSA-N
MW757.12 g/mol
LogP8.96
Rot. Bonds31

About 2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916574) has the molecular formula C44H81FO8 and a molecular weight of 757.12 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164916574
Molecular FormulaC44H81FO8
Molecular Weight757.12 g/mol
Exact Mass756.59
IUPAC Name2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-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)CCCCCCCCCCC12CCC(CC1)CC2)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C44H81FO8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-37(47)39(48)35(33-52-43-42(51)41(50)40(49)38(32-46)53-43)31-36(45)22-19-16-13-11-12-15-18-21-27-44-28-24-34(25-29-44)26-30-44/h31,34-35,37-43,46-51H,2-30,32-33H2,1H3/b36-31+/t34?,35-,37+,38?,39-,40?,41?,42?,43?,44?/m0/s1
InChIKeyHHTQDSRSSIKBHK-YSAJSFILSA-N
XLogP8.96
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.12
LogP ≤ 58.96
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)-12-(1-bicyclo[2.2.2]octanyl)-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-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916574) is 2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-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-(1-bicyclo[2.2.2]octanyl)-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-(1-bicyclo[2.2.2]octanyl)-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)CCCCCCCCCCC12CCC(CC1)CC2)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HHTQDSRSSIKBHK-YSAJSFILSA-N. The full InChI is InChI=1S/C44H81FO8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-37(47)39(48)35(33-52-43-42(51)41(50)40(49)38(32-46)53-43)31-36(45)22-19-16-13-11-12-15-18-21-27-44-28-24-34(25-29-44)26-30-44/h31,34-35,37-43,46-51H,2-30,32-33H2,1H3/b36-31+/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-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-12-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 757.12 g/mol, XLogP of 8.96, 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-(1-bicyclo[2.2.2]octanyl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).