(3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one

C17H28OSi — CID 13095631

IUPAC(3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C(C)=C([Si](C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H28OSi/c1-11(2)13-8-14-10-15(19(5,6)7)12(3)17(14,4)16(18)9-13/h13-14H,1,8-10H2,2-7H3/t13-,14+,17-/m1/s1
InChIKeyKSPWKFFSEHRWAI-JKIFEVAISA-N
MW276.50 g/mol
LogP4.76
Rot. Bonds2

About (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one

(3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one (PubChem CID 13095631) has the molecular formula C17H28OSi and a molecular weight of 276.50 g/mol. Its IUPAC name is (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one
PubChem CID13095631
Molecular FormulaC17H28OSi
Molecular Weight276.50 g/mol
Exact Mass276.19
IUPAC Name(3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C(C)=C([Si](C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H28OSi/c1-11(2)13-8-14-10-15(19(5,6)7)12(3)17(14,4)16(18)9-13/h13-14H,1,8-10H2,2-7H3/t13-,14+,17-/m1/s1
InChIKeyKSPWKFFSEHRWAI-JKIFEVAISA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one (CID 13095631) is (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one is C=C(C)[C@H]1CC(=O)[C@]2(C)C(C)=C([Si](C)(C)C)C[C@@H]2C1.
What is the InChIKey of (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
The InChIKey is KSPWKFFSEHRWAI-JKIFEVAISA-N. The full InChI is InChI=1S/C17H28OSi/c1-11(2)13-8-14-10-15(19(5,6)7)12(3)17(14,4)16(18)9-13/h13-14H,1,8-10H2,2-7H3/t13-,14+,17-/m1/s1.
What are the key properties of (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one?
(3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one has a molecular weight of 276.50 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 13095631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).