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

C43H82O8Si — CID 139996567

IUPAC[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate
SMILES[2H]C(CCCCCCCCCCC)O[C@H]1[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC
InChIInChI=1S/C43H82O8Si/c1-10-14-16-18-20-22-24-26-28-30-34-45-39-38(51-42(44)48-33-13-4)37(36-49-52(8,9)43(5,6)7)50-41(47-32-12-3)40(39)46-35-31-29-27-25-23-21-19-17-15-11-2/h12-13,32,37-41H,4,10-11,14-31,33-36H2,1-3,5-9H3/b32-12+/t37-,38-,39+,40-,41?/m1/s1/i34D,35D/t34?,35?,37-,38-,39+,40-,41?
InChIKeyZLNOERQUSMOROB-UCTCHTNGSA-N
MW757.22 g/mol
LogP12.60
Rot. Bonds32

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

[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate (PubChem CID 139996567) has the molecular formula C43H82O8Si and a molecular weight of 757.22 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-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]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate
PubChem CID139996567
Molecular FormulaC43H82O8Si
Molecular Weight757.22 g/mol
Exact Mass756.59
IUPAC Name[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate
SMILES[2H]C(CCCCCCCCCCC)O[C@H]1[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC
InChIInChI=1S/C43H82O8Si/c1-10-14-16-18-20-22-24-26-28-30-34-45-39-38(51-42(44)48-33-13-4)37(36-49-52(8,9)43(5,6)7)50-41(47-32-12-3)40(39)46-35-31-29-27-25-23-21-19-17-15-11-2/h12-13,32,37-41H,4,10-11,14-31,33-36H2,1-3,5-9H3/b32-12+/t37-,38-,39+,40-,41?/m1/s1/i34D,35D/t34?,35?,37-,38-,39+,40-,41?
InChIKeyZLNOERQUSMOROB-UCTCHTNGSA-N
XLogP12.60
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.22
LogP ≤ 512.60
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-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]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate (CID 139996567) is [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-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]-4,5-bis(1-deuteriododecoxy)-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]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate is [2H]C(CCCCCCCCCCC)O[C@H]1[C@H](OC(=O)OCC=C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate?
The InChIKey is ZLNOERQUSMOROB-UCTCHTNGSA-N. The full InChI is InChI=1S/C43H82O8Si/c1-10-14-16-18-20-22-24-26-28-30-34-45-39-38(51-42(44)48-33-13-4)37(36-49-52(8,9)43(5,6)7)50-41(47-32-12-3)40(39)46-35-31-29-27-25-23-21-19-17-15-11-2/h12-13,32,37-41H,4,10-11,14-31,33-36H2,1-3,5-9H3/b32-12+/t37-,38-,39+,40-,41?/m1/s1/i34D,35D/t34?,35?,37-,38-,39+,40-,41?.
What are the key properties of [(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate?
[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate has a molecular weight of 757.22 g/mol, XLogP of 12.60, 32 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]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 139996567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).