4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one

C24H44O2Si — CID 101113589

IUPAC4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
SMILESC=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O
InChIInChI=1S/C24H44O2Si/c1-17-16-20(26-27(9,10)22(3,4)5)21-23(6,7)14-11-15-24(21,8)19(17)13-12-18(2)25/h19-21H,1,11-16H2,2-10H3/t19-,20-,21-,24+/m0/s1
InChIKeyVTHNOWLZLLYYKX-IBPRQYQWSA-N
MW392.70 g/mol
LogP7.15
Rot. Bonds5

About 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one

4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one (PubChem CID 101113589) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
PubChem CID101113589
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
SMILESC=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O
InChIInChI=1S/C24H44O2Si/c1-17-16-20(26-27(9,10)22(3,4)5)21-23(6,7)14-11-15-24(21,8)19(17)13-12-18(2)25/h19-21H,1,11-16H2,2-10H3/t19-,20-,21-,24+/m0/s1
InChIKeyVTHNOWLZLLYYKX-IBPRQYQWSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.15
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 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one?
The IUPAC name of 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one (CID 101113589) is 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one?
The canonical SMILES for 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one is C=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one?
The InChIKey is VTHNOWLZLLYYKX-IBPRQYQWSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-17-16-20(26-27(9,10)22(3,4)5)21-23(6,7)14-11-15-24(21,8)19(17)13-12-18(2)25/h19-21H,1,11-16H2,2-10H3/t19-,20-,21-,24+/m0/s1.
What are the key properties of 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one?
4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one has a molecular weight of 392.70 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one is sourced from PubChem (CID 101113589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).