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

C44H82O11Si — CID 68952073

IUPAC[(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-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](OCCCCCCCCCC)[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C44H82O11Si/c1-10-14-16-18-20-22-23-25-27-29-36(53-42(46)50-31-12-3)30-34-49-40-39(48-33-28-26-24-21-19-17-15-11-2)38(55-43(47)51-32-13-4)37(54-41(40)45)35-52-56(8,9)44(5,6)7/h12-13,36-41,45H,3-4,10-11,14-35H2,1-2,5-9H3/t36-,37+,38+,39-,40+,41-/m0/s1
InChIKeyUMPOKLVMNFGPAN-OICFVFLWSA-N
MW815.21 g/mol
LogP11.36
Rot. Bonds33

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

[(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (PubChem CID 68952073) has the molecular formula C44H82O11Si and a molecular weight of 815.21 g/mol. Its IUPAC name is [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
PubChem CID68952073
Molecular FormulaC44H82O11Si
Molecular Weight815.21 g/mol
Exact Mass814.56
IUPAC Name[(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-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](OCCCCCCCCCC)[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C44H82O11Si/c1-10-14-16-18-20-22-23-25-27-29-36(53-42(46)50-31-12-3)30-34-49-40-39(48-33-28-26-24-21-19-17-15-11-2)38(55-43(47)51-32-13-4)37(54-41(40)45)35-52-56(8,9)44(5,6)7/h12-13,36-41,45H,3-4,10-11,14-35H2,1-2,5-9H3/t36-,37+,38+,39-,40+,41-/m0/s1
InChIKeyUMPOKLVMNFGPAN-OICFVFLWSA-N
XLogP11.36
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.21
LogP ≤ 511.36
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'}

Analyze [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-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 [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The IUPAC name of [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (CID 68952073) is [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The canonical SMILES for [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-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](OCCCCCCCCCC)[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O.
What is the InChIKey of [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The InChIKey is UMPOKLVMNFGPAN-OICFVFLWSA-N. The full InChI is InChI=1S/C44H82O11Si/c1-10-14-16-18-20-22-23-25-27-29-36(53-42(46)50-31-12-3)30-34-49-40-39(48-33-28-26-24-21-19-17-15-11-2)38(55-43(47)51-32-13-4)37(54-41(40)45)35-52-56(8,9)44(5,6)7/h12-13,36-41,45H,3-4,10-11,14-35H2,1-2,5-9H3/t36-,37+,38+,39-,40+,41-/m0/s1.
What are the key properties of [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
[(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate has a molecular weight of 815.21 g/mol, XLogP of 11.36, 33 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 68952073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).