[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate

C47H89O11PSi — CID 91383211

IUPAC[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate
SMILESC=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](OC(=O)CCCCCCCCCC=CCCCCCC)[C@@H](O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H89O11PSi/c1-11-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-42(48)57-45-44(52-38-35-40(51-8)33-31-29-18-16-12-2)43(58-59(50,53-36-13-3)54-37-14-4)41(56-46(45)49)39-55-60(9,10)47(5,6)7/h13-14,21-22,40-41,43-46,49H,3-4,11-12,15-20,23-39H2,1-2,5-10H3/t40-,41-,43-,44+,45-,46+/m1/s1
InChIKeyMZRJIWRPJCPKOS-FMQGQQCHSA-N
MW889.28 g/mol
LogP12.72
Rot. Bonds38

About [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate

[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate (PubChem CID 91383211) has the molecular formula C47H89O11PSi and a molecular weight of 889.28 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate
PubChem CID91383211
Molecular FormulaC47H89O11PSi
Molecular Weight889.28 g/mol
Exact Mass888.59
IUPAC Name[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate
SMILESC=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](OC(=O)CCCCCCCCCC=CCCCCCC)[C@@H](O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H89O11PSi/c1-11-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-42(48)57-45-44(52-38-35-40(51-8)33-31-29-18-16-12-2)43(58-59(50,53-36-13-3)54-37-14-4)41(56-46(45)49)39-55-60(9,10)47(5,6)7/h13-14,21-22,40-41,43-46,49H,3-4,11-12,15-20,23-39H2,1-2,5-10H3/t40-,41-,43-,44+,45-,46+/m1/s1
InChIKeyMZRJIWRPJCPKOS-FMQGQQCHSA-N
XLogP12.72
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.28
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate
CID 68953152
[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
CID 87632567
[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate
CID 87634316
[(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
CID 68954363
[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3S,4R,5R,6S)-4-decoxy-6-hydroxy-5-(3-oxotetradecanoylamino)-3-prop-2-enoxycarbonyloxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] octadec-11-enoate
CID 91551999
[4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(E)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 10350512
[(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 58675448
[(3S,5R)-6-bis(prop-2-enoxy)phosphoryloxy-2-[[(3R,5S)-5-bis(prop-2-enoxy)phosphoryloxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-4-decoxy-5-(3-oxotetradecanoylamino)oxan-3-yl] pent-4-enoate
CID 89173709
[(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5S,6S)-3,6-bis[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4-decoxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3S)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
CID 87633490
[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91216169
[(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
CID 87632726
[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate
CID 91493764

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate?
The IUPAC name of [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate (CID 91383211) is [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate is C=CCOP(=O)(OCC=C)O[C@H]1[C@H](OCC[C@@H](CCCCCCC)OC)[C@@H](OC(=O)CCCCCCCCCC=CCCCCCC)[C@@H](O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate?
The InChIKey is MZRJIWRPJCPKOS-FMQGQQCHSA-N. The full InChI is InChI=1S/C47H89O11PSi/c1-11-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-42(48)57-45-44(52-38-35-40(51-8)33-31-29-18-16-12-2)43(58-59(50,53-36-13-3)54-37-14-4)41(56-46(45)49)39-55-60(9,10)47(5,6)7/h13-14,21-22,40-41,43-46,49H,3-4,11-12,15-20,23-39H2,1-2,5-10H3/t40-,41-,43-,44+,45-,46+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate?
[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate has a molecular weight of 889.28 g/mol, XLogP of 12.72, 38 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate is sourced from PubChem (CID 91383211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).