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

C43H83FO8Si — CID 170682798

IUPAC2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-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)CCCCCCCCCCC1CC[Si](C)(C)CC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C43H83FO8Si/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-37(46)39(47)35(33-51-43-42(50)41(49)40(48)38(32-45)52-43)31-36(44)25-22-19-16-14-13-15-18-21-24-34-27-29-53(2,3)30-28-34/h31,34-35,37-43,45-50H,4-30,32-33H2,1-3H3/b36-31+/t35-,37+,38?,39-,40?,41?,42?,43?/m0/s1
InChIKeyXPCFFRFNAAKAJK-KAIMINPLSA-N
MW775.21 g/mol
LogP9.10
Rot. Bonds31

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

2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682798) has the molecular formula C43H83FO8Si and a molecular weight of 775.21 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682798
Molecular FormulaC43H83FO8Si
Molecular Weight775.21 g/mol
Exact Mass774.58
IUPAC Name2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-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)CCCCCCCCCCC1CC[Si](C)(C)CC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C43H83FO8Si/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-37(46)39(47)35(33-51-43-42(50)41(49)40(48)38(32-45)52-43)31-36(44)25-22-19-16-14-13-15-18-21-24-34-27-29-53(2,3)30-28-34/h31,34-35,37-43,45-50H,4-30,32-33H2,1-3H3/b36-31+/t35-,37+,38?,39-,40?,41?,42?,43?/m0/s1
InChIKeyXPCFFRFNAAKAJK-KAIMINPLSA-N
XLogP9.10
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.21
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-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-(1,1-dimethylsilinan-4-yl)-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-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682798) is 2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-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-(1,1-dimethylsilinan-4-yl)-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-(1,1-dimethylsilinan-4-yl)-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)CCCCCCCCCCC1CC[Si](C)(C)CC1)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XPCFFRFNAAKAJK-KAIMINPLSA-N. The full InChI is InChI=1S/C43H83FO8Si/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-37(46)39(47)35(33-51-43-42(50)41(49)40(48)38(32-45)52-43)31-36(44)25-22-19-16-14-13-15-18-21-24-34-27-29-53(2,3)30-28-34/h31,34-35,37-43,45-50H,4-30,32-33H2,1-3H3/b36-31+/t35-,37+,38?,39-,40?,41?,42?,43?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 775.21 g/mol, XLogP of 9.10, 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-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).