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

C45H86O8Si — CID 139996563

IUPAC[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate
SMILES[2H]C(CCCCCCCCCCCCC)O[C@H]1C(O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C45H86O8Si/c1-10-14-16-18-20-22-24-25-27-29-31-33-37-48-42-41(47-36-32-30-28-26-23-21-19-17-15-11-2)40(53-44(46)50-35-13-4)39(52-43(42)49-34-12-3)38-51-54(8,9)45(5,6)7/h12-13,34,39-43H,4,10-11,14-33,35-38H2,1-3,5-9H3/b34-12+/t39-,40-,41+,42-,43?/m1/s1/i37D/t37?,39-,40-,41+,42-,43?
InChIKeyQRPBXTQJYBCCOL-UEWBITLZSA-N
MW784.27 g/mol
LogP13.38
Rot. Bonds34

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

[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate (PubChem CID 139996563) has the molecular formula C45H86O8Si and a molecular weight of 784.27 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate
PubChem CID139996563
Molecular FormulaC45H86O8Si
Molecular Weight784.27 g/mol
Exact Mass783.62
IUPAC Name[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate
SMILES[2H]C(CCCCCCCCCCCCC)O[C@H]1C(O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C45H86O8Si/c1-10-14-16-18-20-22-24-25-27-29-31-33-37-48-42-41(47-36-32-30-28-26-23-21-19-17-15-11-2)40(53-44(46)50-35-13-4)39(52-43(42)49-34-12-3)38-51-54(8,9)45(5,6)7/h12-13,34,39-43H,4,10-11,14-33,35-38H2,1-3,5-9H3/b34-12+/t39-,40-,41+,42-,43?/m1/s1/i37D/t37?,39-,40-,41+,42-,43?
InChIKeyQRPBXTQJYBCCOL-UEWBITLZSA-N
XLogP13.38
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.27
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate 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 [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate?
The IUPAC name of [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate (CID 139996563) is [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate?
The canonical SMILES for [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate is [2H]C(CCCCCCCCCCCCC)O[C@H]1C(O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate?
The InChIKey is QRPBXTQJYBCCOL-UEWBITLZSA-N. The full InChI is InChI=1S/C45H86O8Si/c1-10-14-16-18-20-22-24-25-27-29-31-33-37-48-42-41(47-36-32-30-28-26-23-21-19-17-15-11-2)40(53-44(46)50-35-13-4)39(52-43(42)49-34-12-3)38-51-54(8,9)45(5,6)7/h12-13,34,39-43H,4,10-11,14-33,35-38H2,1-3,5-9H3/b34-12+/t39-,40-,41+,42-,43?/m1/s1/i37D/t37?,39-,40-,41+,42-,43?.
What are the key properties of [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate?
[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate has a molecular weight of 784.27 g/mol, XLogP of 13.38, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 139996563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).