(1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol

C16H30O2Si — CID 138970729

IUPAC(1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCCC[C@@]12O
InChIInChI=1S/C16H30O2Si/c1-12-11-14(18-19(5,6)15(2,3)4)13-9-7-8-10-16(12,13)17/h11,13-14,17H,7-10H2,1-6H3/t13-,14+,16-/m1/s1
InChIKeyVUXCQEZSBLSJSB-IJEWVQPXSA-N
MW282.50 g/mol
LogP4.26
Rot. Bonds2

About (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol

(1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol (PubChem CID 138970729) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol.

Molecular Properties

Compound Name(1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
PubChem CID138970729
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCCC[C@@]12O
InChIInChI=1S/C16H30O2Si/c1-12-11-14(18-19(5,6)15(2,3)4)13-9-7-8-10-16(12,13)17/h11,13-14,17H,7-10H2,1-6H3/t13-,14+,16-/m1/s1
InChIKeyVUXCQEZSBLSJSB-IJEWVQPXSA-N
XLogP4.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The IUPAC name of (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol (CID 138970729) is (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol.
What is the SMILES notation for (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The canonical SMILES for (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol is CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CCCC[C@@]12O.
What is the InChIKey of (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The InChIKey is VUXCQEZSBLSJSB-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-12-11-14(18-19(5,6)15(2,3)4)13-9-7-8-10-16(12,13)17/h11,13-14,17H,7-10H2,1-6H3/t13-,14+,16-/m1/s1.
What are the key properties of (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
(1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol has a molecular weight of 282.50 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol is sourced from PubChem (CID 138970729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).