(3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one

C21H38O2Si — CID 175664969

IUPAC(3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one
SMILESCC1=C(CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C21H38O2Si/c1-14(2)24(15(3)4,16(5)6)23-13-18-12-21(8)10-9-19(22)11-20(21)17(18)7/h14-16,20H,9-13H2,1-8H3/t20-,21-/m1/s1
InChIKeyNGBHBXIHMNIIQL-NHCUHLMSSA-N
MW350.62 g/mol
LogP6.27
Rot. Bonds6

About (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one

(3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one (PubChem CID 175664969) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one
PubChem CID175664969
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one
SMILESCC1=C(CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C21H38O2Si/c1-14(2)24(15(3)4,16(5)6)23-13-18-12-21(8)10-9-19(22)11-20(21)17(18)7/h14-16,20H,9-13H2,1-8H3/t20-,21-/m1/s1
InChIKeyNGBHBXIHMNIIQL-NHCUHLMSSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.27
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 (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one (CID 175664969) is (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one is CC1=C(CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@]2(C)CCC(=O)C[C@H]12.
What is the InChIKey of (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is NGBHBXIHMNIIQL-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-14(2)24(15(3)4,16(5)6)23-13-18-12-21(8)10-9-19(22)11-20(21)17(18)7/h14-16,20H,9-13H2,1-8H3/t20-,21-/m1/s1.
What are the key properties of (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one?
(3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 350.62 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3,7a-dimethyl-2-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 175664969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).