1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one

C21H36O2Si — CID 629252

IUPAC1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(=O)C(C)=C2C1
InChIInChI=1S/C21H36O2Si/c1-8-24(9-2,10-3)23-19-14-21(7)12-11-17(15(4)5)13-18(21)16(6)20(19)22/h17,19H,4,8-14H2,1-3,5-7H3
InChIKeyQLEHLAYEGYGYIL-UHFFFAOYSA-N
MW348.60 g/mol
LogP6.05
Rot. Bonds6

About 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one

1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 629252) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID629252
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(=O)C(C)=C2C1
InChIInChI=1S/C21H36O2Si/c1-8-24(9-2,10-3)23-19-14-21(7)12-11-17(15(4)5)13-18(21)16(6)20(19)22/h17,19H,4,8-14H2,1-3,5-7H3
InChIKeyQLEHLAYEGYGYIL-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.05
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 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 629252) is 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(=O)C(C)=C2C1.
What is the InChIKey of 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is QLEHLAYEGYGYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-8-24(9-2,10-3)23-19-14-21(7)12-11-17(15(4)5)13-18(21)16(6)20(19)22/h17,19H,4,8-14H2,1-3,5-7H3.
What are the key properties of 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 348.60 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-7-prop-1-en-2-yl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 629252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).