(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol

C21H40O4Si — CID 134998827

IUPAC(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol
SMILESCC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(O)(C#CCOC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C21H40O4Si/c1-10-18(15-24-26(8,9)20(4,5)6)19-16(2)14-17(3)21(22,25-19)12-11-13-23-7/h16-19,22H,10,13-15H2,1-9H3/t16-,17+,18-,19-,21?/m0/s1
InChIKeyDNHZZAWGNOGFFM-ARRBULDWSA-N
MW384.63 g/mol
LogP4.43
Rot. Bonds6

About (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol

(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol (PubChem CID 134998827) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol.

Molecular Properties

Compound Name(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol
PubChem CID134998827
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol
SMILESCC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(O)(C#CCOC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C21H40O4Si/c1-10-18(15-24-26(8,9)20(4,5)6)19-16(2)14-17(3)21(22,25-19)12-11-13-23-7/h16-19,22H,10,13-15H2,1-9H3/t16-,17+,18-,19-,21?/m0/s1
InChIKeyDNHZZAWGNOGFFM-ARRBULDWSA-N
XLogP4.43
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol?
The IUPAC name of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol (CID 134998827) is (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol.
What is the SMILES notation for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol?
The canonical SMILES for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol is CC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(O)(C#CCOC)[C@H](C)C[C@@H]1C.
What is the InChIKey of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol?
The InChIKey is DNHZZAWGNOGFFM-ARRBULDWSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-10-18(15-24-26(8,9)20(4,5)6)19-16(2)14-17(3)21(22,25-19)12-11-13-23-7/h16-19,22H,10,13-15H2,1-9H3/t16-,17+,18-,19-,21?/m0/s1.
What are the key properties of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol?
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol has a molecular weight of 384.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-(3-methoxyprop-1-ynyl)-3,5-dimethyloxan-2-ol is sourced from PubChem (CID 134998827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).