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

C41H82O6Si — CID 139996582

IUPAC(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-ol
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](O)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C41H82O6Si/c1-9-12-14-16-18-20-22-23-25-27-29-31-34-44-39-38(43-33-30-28-26-24-21-19-17-15-13-10-2)37(42)36(47-40(39)45-32-11-3)35-46-48(7,8)41(4,5)6/h11,32,36-40,42H,9-10,12-31,33-35H2,1-8H3/b32-11+/t36-,37-,38+,39-,40?/m1/s1/i34D/t34?,36-,37-,38+,39-,40?
InChIKeyIXUKGISEYZMTPF-AIUCBLMXSA-N
MW700.19 g/mol
LogP12.04
Rot. Bonds31

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

(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-ol (PubChem CID 139996582) has the molecular formula C41H82O6Si and a molecular weight of 700.19 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-ol.

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-ol
PubChem CID139996582
Molecular FormulaC41H82O6Si
Molecular Weight700.19 g/mol
Exact Mass699.59
IUPAC Name(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-ol
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](O)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C41H82O6Si/c1-9-12-14-16-18-20-22-23-25-27-29-31-34-44-39-38(43-33-30-28-26-24-21-19-17-15-13-10-2)37(42)36(47-40(39)45-32-11-3)35-46-48(7,8)41(4,5)6/h11,32,36-40,42H,9-10,12-31,33-35H2,1-8H3/b32-11+/t36-,37-,38+,39-,40?/m1/s1/i34D/t34?,36-,37-,38+,39-,40?
InChIKeyIXUKGISEYZMTPF-AIUCBLMXSA-N
XLogP12.04
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.19
LogP ≤ 512.04
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'}

Analyze (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-ol with MolForge

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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-ol?
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-ol (CID 139996582) is (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-ol.
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-ol?
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-ol 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](O)[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-ol?
The InChIKey is IXUKGISEYZMTPF-AIUCBLMXSA-N. The full InChI is InChI=1S/C41H82O6Si/c1-9-12-14-16-18-20-22-23-25-27-29-31-34-44-39-38(43-33-30-28-26-24-21-19-17-15-13-10-2)37(42)36(47-40(39)45-32-11-3)35-46-48(7,8)41(4,5)6/h11,32,36-40,42H,9-10,12-31,33-35H2,1-8H3/b32-11+/t36-,37-,38+,39-,40?/m1/s1/i34D/t34?,36-,37-,38+,39-,40?.
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-ol?
(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-ol has a molecular weight of 700.19 g/mol, XLogP of 12.04, 31 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]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-ol is sourced from PubChem (CID 139996582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).