(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one

C21H36O2Si — CID 134865795

IUPAC(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
SMILESCC1=CCC2=C(C)C(=O)C[C@@H](C(C)C)C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-13(2)17-12-18(22)15(4)16-11-10-14(3)20(19(16)17)23-24(8,9)21(5,6)7/h10,13,17,19-20H,11-12H2,1-9H3/t17-,19?,20+/m0/s1
InChIKeyOIRQLXKHXDFZHX-JVPALSCHSA-N
MW348.60 g/mol
LogP5.90
Rot. Bonds3

About (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one (PubChem CID 134865795) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
PubChem CID134865795
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
SMILESCC1=CCC2=C(C)C(=O)C[C@@H](C(C)C)C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-13(2)17-12-18(22)15(4)16-11-10-14(3)20(19(16)17)23-24(8,9)21(5,6)7/h10,13,17,19-20H,11-12H2,1-9H3/t17-,19?,20+/m0/s1
InChIKeyOIRQLXKHXDFZHX-JVPALSCHSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.90
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

(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(1R,7R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4-en-6-one
CID 53348302
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-4,5,7,7a-tetrahydro-1H-inden-2-one
CID 134859694
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
CID 134945473
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
CID 134967159
9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one
CID 135023257
(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
(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 135070558

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (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) is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one is CC1=CCC2=C(C)C(=O)C[C@@H](C(C)C)C2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one?
The InChIKey is OIRQLXKHXDFZHX-JVPALSCHSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-13(2)17-12-18(22)15(4)16-11-10-14(3)20(19(16)17)23-24(8,9)21(5,6)7/h10,13,17,19-20H,11-12H2,1-9H3/t17-,19?,20+/m0/s1.
What are the key properties of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one?
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one has a molecular weight of 348.60 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 134865795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).