(9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one

C14H26O2Si — CID 154709022

IUPAC(9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one
SMILESC[Si](C)(C)O[C@@]12CCCCC(=O)C1CCCC2
InChIInChI=1S/C14H26O2Si/c1-17(2,3)16-14-10-6-4-8-12(14)13(15)9-5-7-11-14/h12H,4-11H2,1-3H3/t12?,14-/m0/s1
InChIKeyISKFIGZVTJAXHR-PYMCNQPYSA-N
MW254.45 g/mol
LogP3.91
Rot. Bonds2

About (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one

(9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one (PubChem CID 154709022) has the molecular formula C14H26O2Si and a molecular weight of 254.45 g/mol. Its IUPAC name is (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one
PubChem CID154709022
Molecular FormulaC14H26O2Si
Molecular Weight254.45 g/mol
Exact Mass254.17
IUPAC Name(9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one
SMILESC[Si](C)(C)O[C@@]12CCCCC(=O)C1CCCC2
InChIInChI=1S/C14H26O2Si/c1-17(2,3)16-14-10-6-4-8-12(14)13(15)9-5-7-11-14/h12H,4-11H2,1-3H3/t12?,14-/m0/s1
InChIKeyISKFIGZVTJAXHR-PYMCNQPYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one?
The IUPAC name of (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one (CID 154709022) is (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one.
What is the SMILES notation for (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one?
The canonical SMILES for (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one is C[Si](C)(C)O[C@@]12CCCCC(=O)C1CCCC2.
What is the InChIKey of (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one?
The InChIKey is ISKFIGZVTJAXHR-PYMCNQPYSA-N. The full InChI is InChI=1S/C14H26O2Si/c1-17(2,3)16-14-10-6-4-8-12(14)13(15)9-5-7-11-14/h12H,4-11H2,1-3H3/t12?,14-/m0/s1.
What are the key properties of (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one?
(9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one has a molecular weight of 254.45 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-trimethylsilyloxy-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-5-one is sourced from PubChem (CID 154709022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).