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

C39H78O6Si — CID 139996591

IUPAC(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILES[2H]C(CCCCCCCCCCC)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC
InChIInChI=1S/C39H78O6Si/c1-9-12-14-16-18-20-22-24-26-28-31-41-36-35(40)34(33-44-46(7,8)39(4,5)6)45-38(43-30-11-3)37(36)42-32-29-27-25-23-21-19-17-15-13-10-2/h11,30,34-38,40H,9-10,12-29,31-33H2,1-8H3/b30-11+/t34-,35-,36+,37-,38?/m1/s1/i31D,32D/t31?,32?,34-,35-,36+,37-,38?
InChIKeyXSVYYBGFLGQBAL-BJSYRSHGSA-N
MW673.15 g/mol
LogP11.26
Rot. Bonds29

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

(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-ol (PubChem CID 139996591) has the molecular formula C39H78O6Si and a molecular weight of 673.15 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-ol.

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-ol
PubChem CID139996591
Molecular FormulaC39H78O6Si
Molecular Weight673.15 g/mol
Exact Mass672.57
IUPAC Name(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILES[2H]C(CCCCCCCCCCC)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O/C=C/C)[C@@H]1OC([2H])CCCCCCCCCCC
InChIInChI=1S/C39H78O6Si/c1-9-12-14-16-18-20-22-24-26-28-31-41-36-35(40)34(33-44-46(7,8)39(4,5)6)45-38(43-30-11-3)37(36)42-32-29-27-25-23-21-19-17-15-13-10-2/h11,30,34-38,40H,9-10,12-29,31-33H2,1-8H3/b30-11+/t34-,35-,36+,37-,38?/m1/s1/i31D,32D/t31?,32?,34-,35-,36+,37-,38?
InChIKeyXSVYYBGFLGQBAL-BJSYRSHGSA-N
XLogP11.26
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.15
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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-ol?
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-ol (CID 139996591) is (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-ol.
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-ol?
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-ol is [2H]C(CCCCCCCCCCC)O[C@H]1[C@H](O)[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-ol?
The InChIKey is XSVYYBGFLGQBAL-BJSYRSHGSA-N. The full InChI is InChI=1S/C39H78O6Si/c1-9-12-14-16-18-20-22-24-26-28-31-41-36-35(40)34(33-44-46(7,8)39(4,5)6)45-38(43-30-11-3)37(36)42-32-29-27-25-23-21-19-17-15-13-10-2/h11,30,34-38,40H,9-10,12-29,31-33H2,1-8H3/b30-11+/t34-,35-,36+,37-,38?/m1/s1/i31D,32D/t31?,32?,34-,35-,36+,37-,38?.
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-ol?
(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(1-deuteriododecoxy)-6-[(E)-prop-1-enoxy]oxan-3-ol has a molecular weight of 673.15 g/mol, XLogP of 11.26, 29 rotatable bonds, 1 hydrogen bond donors, and 6 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-ol is sourced from PubChem (CID 139996591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).