(3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol

C16H30O3Si — CID 67092924

IUPAC(3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(CO)C[C@@H]2CCC=C21
InChIInChI=1S/C16H30O3Si/c1-15(2,3)20(4,5)19-14-10-16(18,11-17)9-12-7-6-8-13(12)14/h8,12,14,17-18H,6-7,9-11H2,1-5H3/t12-,14+,16-/m0/s1
InChIKeyIFZXLAOIAVGJTN-BJJXKVORSA-N
MW298.50 g/mol
LogP3.23
Rot. Bonds3

About (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol

(3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol (PubChem CID 67092924) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol
PubChem CID67092924
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(CO)C[C@@H]2CCC=C21
InChIInChI=1S/C16H30O3Si/c1-15(2,3)20(4,5)19-14-10-16(18,11-17)9-12-7-6-8-13(12)14/h8,12,14,17-18H,6-7,9-11H2,1-5H3/t12-,14+,16-/m0/s1
InChIKeyIFZXLAOIAVGJTN-BJJXKVORSA-N
XLogP3.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol?
The IUPAC name of (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol (CID 67092924) is (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol?
The canonical SMILES for (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(CO)C[C@@H]2CCC=C21.
What is the InChIKey of (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol?
The InChIKey is IFZXLAOIAVGJTN-BJJXKVORSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-15(2,3)20(4,5)19-14-10-16(18,11-17)9-12-7-6-8-13(12)14/h8,12,14,17-18H,6-7,9-11H2,1-5H3/t12-,14+,16-/m0/s1.
What are the key properties of (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol?
(3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol has a molecular weight of 298.50 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 67092924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).