(5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol

C16H30O4Si — CID 23731174

IUPAC(5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(CO)C[C@H]2OCCC=C21
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(4,5)20-14-10-16(18,11-17)9-13-12(14)7-6-8-19-13/h7,13-14,17-18H,6,8-11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeyTVWWVWDXJOTQOM-IIAWOOMASA-N
MW314.50 g/mol
LogP2.61
Rot. Bonds3

About (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol

(5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol (PubChem CID 23731174) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol.

Molecular Properties

Compound Name(5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol
PubChem CID23731174
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Name(5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(CO)C[C@H]2OCCC=C21
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(4,5)20-14-10-16(18,11-17)9-13-12(14)7-6-8-19-13/h7,13-14,17-18H,6,8-11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeyTVWWVWDXJOTQOM-IIAWOOMASA-N
XLogP2.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol?
The IUPAC name of (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol (CID 23731174) is (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol.
What is the SMILES notation for (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol?
The canonical SMILES for (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(CO)C[C@H]2OCCC=C21.
What is the InChIKey of (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol?
The InChIKey is TVWWVWDXJOTQOM-IIAWOOMASA-N. The full InChI is InChI=1S/C16H30O4Si/c1-15(2,3)21(4,5)20-14-10-16(18,11-17)9-13-12(14)7-6-8-19-13/h7,13-14,17-18H,6,8-11H2,1-5H3/t13-,14-,16-/m1/s1.
What are the key properties of (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol?
(5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol has a molecular weight of 314.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol is sourced from PubChem (CID 23731174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).