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

C41H82O7Si — CID 139996601

IUPAC(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILESC/C=C/O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@H]1OCC[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C41H82O7Si/c1-9-12-14-16-18-20-22-24-26-28-32-44-38-37(43)36(34-47-49(7,8)41(4,5)6)48-40(46-31-11-3)39(38)45-33-30-35(42)29-27-25-23-21-19-17-15-13-10-2/h11,31,35-40,42-43H,9-10,12-30,32-34H2,1-8H3/b31-11+/t35-,36-,37-,38+,39-,40+/m1/s1
InChIKeyPHACAJGHAQQYRT-XAIOWIHGSA-N
MW715.19 g/mol
LogP11.01
Rot. Bonds31

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

(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol (PubChem CID 139996601) has the molecular formula C41H82O7Si and a molecular weight of 715.19 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol
PubChem CID139996601
Molecular FormulaC41H82O7Si
Molecular Weight715.19 g/mol
Exact Mass714.58
IUPAC Name(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILESC/C=C/O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@H]1OCC[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C41H82O7Si/c1-9-12-14-16-18-20-22-24-26-28-32-44-38-37(43)36(34-47-49(7,8)41(4,5)6)48-40(46-31-11-3)39(38)45-33-30-35(42)29-27-25-23-21-19-17-15-13-10-2/h11,31,35-40,42-43H,9-10,12-30,32-34H2,1-8H3/b31-11+/t35-,36-,37-,38+,39-,40+/m1/s1
InChIKeyPHACAJGHAQQYRT-XAIOWIHGSA-N
XLogP11.01
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-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,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol (CID 139996601) is (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol is C/C=C/O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@H]1OCC[C@H](O)CCCCCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
The InChIKey is PHACAJGHAQQYRT-XAIOWIHGSA-N. The full InChI is InChI=1S/C41H82O7Si/c1-9-12-14-16-18-20-22-24-26-28-32-44-38-37(43)36(34-47-49(7,8)41(4,5)6)48-40(46-31-11-3)39(38)45-33-30-35(42)29-27-25-23-21-19-17-15-13-10-2/h11,31,35-40,42-43H,9-10,12-30,32-34H2,1-8H3/b31-11+/t35-,36-,37-,38+,39-,40+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol has a molecular weight of 715.19 g/mol, XLogP of 11.01, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-5-[(3R)-3-hydroxytetradecoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol is sourced from PubChem (CID 139996601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).