(4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one

C24H40O2Si — CID 57007241

IUPAC(4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one
SMILESC[C@H](CC=CC=CC(C)(C)O[Si](C)(C)C)C1=CCC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C24H40O2Si/c1-19(13-9-8-10-17-23(2,3)26-27(5,6)7)20-14-11-15-21-22(25)16-12-18-24(20,21)4/h8-10,14,17,19,21H,11-13,15-16,18H2,1-7H3/t19-,21+,24-/m1/s1
InChIKeyCMWYGDSYUZETME-NHCICSSKSA-N
MW388.67 g/mol
LogP6.85
Rot. Bonds7

About (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one

(4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 57007241) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one
PubChem CID57007241
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name(4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one
SMILESC[C@H](CC=CC=CC(C)(C)O[Si](C)(C)C)C1=CCC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C24H40O2Si/c1-19(13-9-8-10-17-23(2,3)26-27(5,6)7)20-14-11-15-21-22(25)16-12-18-24(20,21)4/h8-10,14,17,19,21H,11-13,15-16,18H2,1-7H3/t19-,21+,24-/m1/s1
InChIKeyCMWYGDSYUZETME-NHCICSSKSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 56.85
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one (CID 57007241) is (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one is C[C@H](CC=CC=CC(C)(C)O[Si](C)(C)C)C1=CCC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is CMWYGDSYUZETME-NHCICSSKSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-19(13-9-8-10-17-23(2,3)26-27(5,6)7)20-14-11-15-21-22(25)16-12-18-24(20,21)4/h8-10,14,17,19,21H,11-13,15-16,18H2,1-7H3/t19-,21+,24-/m1/s1.
What are the key properties of (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one?
(4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one has a molecular weight of 388.67 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-methyl-5-[(2R)-8-methyl-8-trimethylsilyloxynona-4,6-dien-2-yl]-2,3,4,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 57007241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).