[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C19H32O4Si — CID 14759342

IUPAC[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C19H32O4Si/c1-13(20)23-17-11-10-14(12-22-24(5,6)19(2,3)4)15-8-7-9-16(21)18(15)17/h10-11,14-15,17-18H,7-9,12H2,1-6H3/t14-,15-,17-,18+/m0/s1
InChIKeyFWJSIODXJGQWIM-UOVPBQLFSA-N
MW352.55 g/mol
LogP4.11
Rot. Bonds4

About [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 14759342) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID14759342
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Name[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C19H32O4Si/c1-13(20)23-17-11-10-14(12-22-24(5,6)19(2,3)4)15-8-7-9-16(21)18(15)17/h10-11,14-15,17-18H,7-9,12H2,1-6H3/t14-,15-,17-,18+/m0/s1
InChIKeyFWJSIODXJGQWIM-UOVPBQLFSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
[(1S,4aS,5R,8S,8aS)-8-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
CID 14759348
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
[(1R,4S,4aR,8aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 135010054
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162417843
[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 89268790
[(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
CID 91285733
[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 158457691
(1R,4R,10S,11S,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
CID 10387660
(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
CID 10410116
methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
CID 11015416

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 14759342) is [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCCC(=O)[C@@H]21.
What is the InChIKey of [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is FWJSIODXJGQWIM-UOVPBQLFSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-13(20)23-17-11-10-14(12-22-24(5,6)19(2,3)4)15-8-7-9-16(21)18(15)17/h10-11,14-15,17-18H,7-9,12H2,1-6H3/t14-,15-,17-,18+/m0/s1.
What are the key properties of [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 352.55 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 14759342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).