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

C46H86O11Si — CID 68952304

IUPAC[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-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](OCCCCCCCCCCCC)[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C46H86O11Si/c1-10-14-16-18-20-22-24-26-28-30-35-50-41-40(57-45(49)53-34-13-4)39(37-54-58(8,9)46(5,6)7)56-43(47)42(41)51-36-32-38(55-44(48)52-33-12-3)31-29-27-25-23-21-19-17-15-11-2/h12-13,38-43,47H,3-4,10-11,14-37H2,1-2,5-9H3/t38-,39-,40-,41+,42-,43+/m1/s1
InChIKeyJNFBPKDOSZLTIF-CHGUBWSSSA-N
MW843.27 g/mol
LogP12.14
Rot. Bonds35

About [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-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-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (PubChem CID 68952304) has the molecular formula C46H86O11Si and a molecular weight of 843.27 g/mol. Its IUPAC name is [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-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-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
PubChem CID68952304
Molecular FormulaC46H86O11Si
Molecular Weight843.27 g/mol
Exact Mass842.59
IUPAC Name[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-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](OCCCCCCCCCCCC)[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C46H86O11Si/c1-10-14-16-18-20-22-24-26-28-30-35-50-41-40(57-45(49)53-34-13-4)39(37-54-58(8,9)46(5,6)7)56-43(47)42(41)51-36-32-38(55-44(48)52-33-12-3)31-29-27-25-23-21-19-17-15-11-2/h12-13,38-43,47H,3-4,10-11,14-37H2,1-2,5-9H3/t38-,39-,40-,41+,42-,43+/m1/s1
InChIKeyJNFBPKDOSZLTIF-CHGUBWSSSA-N
XLogP12.14
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.27
LogP ≤ 512.14
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 [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-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 [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-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-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (CID 68952304) is [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-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-dodecoxy-2-hydroxy-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-dodecoxy-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](OCCCCCCCCCCCC)[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 [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The InChIKey is JNFBPKDOSZLTIF-CHGUBWSSSA-N. The full InChI is InChI=1S/C46H86O11Si/c1-10-14-16-18-20-22-24-26-28-30-35-50-41-40(57-45(49)53-34-13-4)39(37-54-58(8,9)46(5,6)7)56-43(47)42(41)51-36-32-38(55-44(48)52-33-12-3)31-29-27-25-23-21-19-17-15-11-2/h12-13,38-43,47H,3-4,10-11,14-37H2,1-2,5-9H3/t38-,39-,40-,41+,42-,43+/m1/s1.
What are the key properties of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-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-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate has a molecular weight of 843.27 g/mol, XLogP of 12.14, 35 rotatable bonds, 1 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-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 68952304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).