(4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one

C18H30OSi — CID 11558351

IUPAC(4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one
SMILESCC1=C[C@H]2C(=C(C)C[C@@H]([Si](C)(C)C)C(=O)C2(C)C)CC1
InChIInChI=1S/C18H30OSi/c1-12-8-9-14-13(2)11-16(20(5,6)7)17(19)18(3,4)15(14)10-12/h10,15-16H,8-9,11H2,1-7H3/t15-,16+/m0/s1
InChIKeyDSWHBQDNFCQRST-JKSUJKDBSA-N
MW290.52 g/mol
LogP5.37
Rot. Bonds1

About (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one

(4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one (PubChem CID 11558351) has the molecular formula C18H30OSi and a molecular weight of 290.52 g/mol. Its IUPAC name is (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one.

Molecular Properties

Compound Name(4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one
PubChem CID11558351
Molecular FormulaC18H30OSi
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name(4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one
SMILESCC1=C[C@H]2C(=C(C)C[C@@H]([Si](C)(C)C)C(=O)C2(C)C)CC1
InChIInChI=1S/C18H30OSi/c1-12-8-9-14-13(2)11-16(20(5,6)7)17(19)18(3,4)15(14)10-12/h10,15-16H,8-9,11H2,1-7H3/t15-,16+/m0/s1
InChIKeyDSWHBQDNFCQRST-JKSUJKDBSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.37
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 (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one?
The IUPAC name of (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one (CID 11558351) is (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one.
What is the SMILES notation for (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one?
The canonical SMILES for (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one is CC1=C[C@H]2C(=C(C)C[C@@H]([Si](C)(C)C)C(=O)C2(C)C)CC1.
What is the InChIKey of (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one?
The InChIKey is DSWHBQDNFCQRST-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H30OSi/c1-12-8-9-14-13(2)11-16(20(5,6)7)17(19)18(3,4)15(14)10-12/h10,15-16H,8-9,11H2,1-7H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one?
(4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one has a molecular weight of 290.52 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one is sourced from PubChem (CID 11558351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).