(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one

C13H22O2Si — CID 24827686

IUPAC(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one
SMILESC[C@]12CCC=C[C@@]1(O[Si](C)(C)C)CCC2=O
InChIInChI=1S/C13H22O2Si/c1-12-8-5-6-9-13(12,10-7-11(12)14)15-16(2,3)4/h6,9H,5,7-8,10H2,1-4H3/t12-,13-/m1/s1
InChIKeyPKWKNSJSPPZJMJ-CHWSQXEVSA-N
MW238.40 g/mol
LogP3.30
Rot. Bonds2

About (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one

(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one (PubChem CID 24827686) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one
PubChem CID24827686
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one
SMILESC[C@]12CCC=C[C@@]1(O[Si](C)(C)C)CCC2=O
InChIInChI=1S/C13H22O2Si/c1-12-8-5-6-9-13(12,10-7-11(12)14)15-16(2,3)4/h6,9H,5,7-8,10H2,1-4H3/t12-,13-/m1/s1
InChIKeyPKWKNSJSPPZJMJ-CHWSQXEVSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.30
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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Related Compounds

(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one
CID 131204388
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
6-methyl-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-7-one
CID 73311102
2-[phenyl(trimethylsilyloxy)methyl]-2-trimethylsilyloxycyclobutan-1-one
CID 13088111
2-(1-ethoxycyclohexyl)-2-trimethylsilyloxycyclobutan-1-one
CID 13240816
(4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene
CID 134895807
3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
CID 172588066
(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
CID 130831423
(2R)-2-methyl-2-trimethylsilyloxy-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 139068634
16,16-dimethyl-1-oxacyclohexadec-12-en-2-one
CID 78023283
(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione
CID 177485233
(8Z)-2,2-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 101001577

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one?
The IUPAC name of (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one (CID 24827686) is (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one.
What is the SMILES notation for (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one?
The canonical SMILES for (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one is C[C@]12CCC=C[C@@]1(O[Si](C)(C)C)CCC2=O.
What is the InChIKey of (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one?
The InChIKey is PKWKNSJSPPZJMJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-12-8-5-6-9-13(12,10-7-11(12)14)15-16(2,3)4/h6,9H,5,7-8,10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one?
(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one has a molecular weight of 238.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one is sourced from PubChem (CID 24827686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).