(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

C21H36O2Si — CID 134889297

IUPAC(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
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CC(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-14(2)16-10-17-12-18(23-24(8,9)20(4,5)6)15(3)13-21(17,7)19(22)11-16/h16-17H,1,10-13H2,2-9H3/t16-,17+,21-/m0/s1
InChIKeySMVJNWHERGQVLT-FVJLSDCUSA-N
MW348.60 g/mol
LogP6.25
Rot. Bonds3

About (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

(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 (PubChem CID 134889297) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134889297
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(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
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CC(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-14(2)16-10-17-12-18(23-24(8,9)20(4,5)6)15(3)13-21(17,7)19(22)11-16/h16-17H,1,10-13H2,2-9H3/t16-,17+,21-/m0/s1
InChIKeySMVJNWHERGQVLT-FVJLSDCUSA-N
XLogP6.25
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 ≤ 56.25
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

(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59214813
(4aR,4bS,8aR,10aR)-10a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8-trimethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
CID 11223795
(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one
CID 11281434
(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 44632082
(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
CID 101389611
methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 134866504
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134889205
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 134889460
(1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde
CID 134960919
(4aR,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-propan-2-ylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-one
CID 134978490
(4aR,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-propan-2-ylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-one
CID 134978491
1-[(1R,2R,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134979842

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@@H]1CC(=O)[C@@]2(C)CC(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is SMVJNWHERGQVLT-FVJLSDCUSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-14(2)16-10-17-12-18(23-24(8,9)20(4,5)6)15(3)13-21(17,7)19(22)11-16/h16-17H,1,10-13H2,2-9H3/t16-,17+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.60 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134889297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).