(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol

C28H42O5Si — CID 11386213

IUPAC(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol
SMILESC=CC(C)(C)[C@H](OC)[C@@H](OCOC)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O5Si/c1-9-28(5,6)26(31-8)25(32-21-30-7)24(29)20-33-34(27(2,3)4,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h9-19,24-26,29H,1,20-21H2,2-8H3/t24-,25+,26-/m1/s1
InChIKeyXWQCQZVPAWXIFR-UODIDJSMSA-N
MW486.73 g/mol
LogP4.14
Rot. Bonds13

About (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol

(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol (PubChem CID 11386213) has the molecular formula C28H42O5Si and a molecular weight of 486.73 g/mol. Its IUPAC name is (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol.

Molecular Properties

Compound Name(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol
PubChem CID11386213
Molecular FormulaC28H42O5Si
Molecular Weight486.73 g/mol
Exact Mass486.28
IUPAC Name(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol
SMILESC=CC(C)(C)[C@H](OC)[C@@H](OCOC)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O5Si/c1-9-28(5,6)26(31-8)25(32-21-30-7)24(29)20-33-34(27(2,3)4,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h9-19,24-26,29H,1,20-21H2,2-8H3/t24-,25+,26-/m1/s1
InChIKeyXWQCQZVPAWXIFR-UODIDJSMSA-N
XLogP4.14
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol?
The IUPAC name of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol (CID 11386213) is (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol.
What is the SMILES notation for (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol?
The canonical SMILES for (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol is C=CC(C)(C)[C@H](OC)[C@@H](OCOC)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol?
The InChIKey is XWQCQZVPAWXIFR-UODIDJSMSA-N. The full InChI is InChI=1S/C28H42O5Si/c1-9-28(5,6)26(31-8)25(32-21-30-7)24(29)20-33-34(27(2,3)4,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h9-19,24-26,29H,1,20-21H2,2-8H3/t24-,25+,26-/m1/s1.
What are the key properties of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol?
(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol has a molecular weight of 486.73 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol is sourced from PubChem (CID 11386213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).