(3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C19H34O2Si — CID 71189004

IUPAC(3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CC(C)(C)O[Si](C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H34O2Si/c1-14(13-18(2,3)21-22(5,6)7)15-10-11-16-17(20)9-8-12-19(15,16)4/h10,14,16H,8-9,11-13H2,1-7H3/t14-,16+,19-/m1/s1
InChIKeyXZUUUXIJCXKUCM-SIXWZSSISA-N
MW322.57 g/mol
LogP5.35
Rot. Bonds5

About (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

(3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 71189004) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID71189004
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CC(C)(C)O[Si](C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H34O2Si/c1-14(13-18(2,3)21-22(5,6)7)15-10-11-16-17(20)9-8-12-19(15,16)4/h10,14,16H,8-9,11-13H2,1-7H3/t14-,16+,19-/m1/s1
InChIKeyXZUUUXIJCXKUCM-SIXWZSSISA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.35
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 (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 71189004) is (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@H](CC(C)(C)O[Si](C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is XZUUUXIJCXKUCM-SIXWZSSISA-N. The full InChI is InChI=1S/C19H34O2Si/c1-14(13-18(2,3)21-22(5,6)7)15-10-11-16-17(20)9-8-12-19(15,16)4/h10,14,16H,8-9,11-13H2,1-7H3/t14-,16+,19-/m1/s1.
What are the key properties of (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 322.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-methyl-1-[(2R)-4-methyl-4-trimethylsilyloxypentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 71189004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).