7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C21H36O2Si — CID 625953

IUPAC7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C21H36O2Si/c1-15(14-23-24(7,8)20(3,4)5)17-9-11-21(6)12-10-19(22)16(2)18(21)13-17/h17H,1,9-14H2,2-8H3
InChIKeyPUGFVZPRQAHWLG-UHFFFAOYSA-N
MW348.60 g/mol
LogP6.05
Rot. Bonds4

About 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 625953) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID625953
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C21H36O2Si/c1-15(14-23-24(7,8)20(3,4)5)17-9-11-21(6)12-10-19(22)16(2)18(21)13-17/h17H,1,9-14H2,2-8H3
InChIKeyPUGFVZPRQAHWLG-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
4a-Methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68537197
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 53348336
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one
CID 122373635
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
(3S,4aR,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-7,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134889297
(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
CID 134945473
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
CID 135045979

Frequently Asked Questions

What is the IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 625953) is 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CCC(=O)C(C)=C2C1.
What is the InChIKey of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is PUGFVZPRQAHWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-15(14-23-24(7,8)20(3,4)5)17-9-11-21(6)12-10-19(22)16(2)18(21)13-17/h17H,1,9-14H2,2-8H3.
What are the key properties of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 348.60 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 625953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).