[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate

C47H86O11Si — CID 131739145

IUPAC[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCC
InChIInChI=1S/C47H86O11Si/c1-11-16-18-20-22-24-25-27-29-31-39(56-45(48)53-34-14-4)32-37-51-43-42(50-36-30-28-26-23-21-19-17-12-2)41(58-46(49)54-35-15-5)40(57-44(43)52-33-13-3)38-55-59(9,10)47(6,7)8/h13-15,33,39-44H,4-5,11-12,16-32,34-38H2,1-3,6-10H3/b33-13+/t39-,40-,41-,42+,43-,44+/m1/s1
InChIKeySBUOARLDRHHQFA-JCYCOWDJSA-N
MW855.28 g/mol
LogP12.92
Rot. Bonds35

About [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate

[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (PubChem CID 131739145) has the molecular formula C47H86O11Si and a molecular weight of 855.28 g/mol. Its IUPAC name is [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
PubChem CID131739145
Molecular FormulaC47H86O11Si
Molecular Weight855.28 g/mol
Exact Mass854.59
IUPAC Name[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCC
InChIInChI=1S/C47H86O11Si/c1-11-16-18-20-22-24-25-27-29-31-39(56-45(48)53-34-14-4)32-37-51-43-42(50-36-30-28-26-23-21-19-17-12-2)41(58-46(49)54-35-15-5)40(57-44(43)52-33-13-3)38-55-59(9,10)47(6,7)8/h13-15,33,39-44H,4-5,11-12,16-32,34-38H2,1-3,6-10H3/b33-13+/t39-,40-,41-,42+,43-,44+/m1/s1
InChIKeySBUOARLDRHHQFA-JCYCOWDJSA-N
XLogP12.92
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.28
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The IUPAC name of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (CID 131739145) is [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The canonical SMILES for [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The InChIKey is SBUOARLDRHHQFA-JCYCOWDJSA-N. The full InChI is InChI=1S/C47H86O11Si/c1-11-16-18-20-22-24-25-27-29-31-39(56-45(48)53-34-14-4)32-37-51-43-42(50-36-30-28-26-23-21-19-17-12-2)41(58-46(49)54-35-15-5)40(57-44(43)52-33-13-3)38-55-59(9,10)47(6,7)8/h13-15,33,39-44H,4-5,11-12,16-32,34-38H2,1-3,6-10H3/b33-13+/t39-,40-,41-,42+,43-,44+/m1/s1.
What are the key properties of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate has a molecular weight of 855.28 g/mol, XLogP of 12.92, 35 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 131739145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).