(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one

C18H32O2Si — CID 11758656

IUPAC(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
SMILESCC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-16(2,3)21(7,8)20-15-10-9-13-17(4,5)14(19)11-12-18(13,15)6/h9,15H,10-12H2,1-8H3/t15-,18-/m0/s1
InChIKeyDSMLJZXVNOSUQH-YJBOKZPZSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds2

About (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one

(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one (PubChem CID 11758656) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one.

Molecular Properties

Compound Name(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
PubChem CID11758656
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
SMILESCC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-16(2,3)21(7,8)20-15-10-9-13-17(4,5)14(19)11-12-18(13,15)6/h9,15H,10-12H2,1-8H3/t15-,18-/m0/s1
InChIKeyDSMLJZXVNOSUQH-YJBOKZPZSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
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,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
The IUPAC name of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one (CID 11758656) is (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one.
What is the SMILES notation for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
The canonical SMILES for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one is CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
The InChIKey is DSMLJZXVNOSUQH-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-16(2,3)21(7,8)20-15-10-9-13-17(4,5)14(19)11-12-18(13,15)6/h9,15H,10-12H2,1-8H3/t15-,18-/m0/s1.
What are the key properties of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one is sourced from PubChem (CID 11758656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).