[(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

C21H36O5Si — CID 14759348

IUPAC[(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
SMILESCC(=O)O[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C21H36O5Si/c1-14(22)25-18-10-8-9-17-16(13-24-27(6,7)21(3,4)5)11-12-19(20(17)18)26-15(2)23/h11-12,16-20H,8-10,13H2,1-7H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyAGKTXSKPTFIFKG-HVTWWXFQSA-N
MW396.60 g/mol
LogP4.47
Rot. Bonds5

About [(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

[(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 (PubChem CID 14759348) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14759348
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C21H36O5Si/c1-14(22)25-18-10-8-9-17-16(13-24-27(6,7)21(3,4)5)11-12-19(20(17)18)26-15(2)23/h11-12,16-20H,8-10,13H2,1-7H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyAGKTXSKPTFIFKG-HVTWWXFQSA-N
XLogP4.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1S,3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
CID 154721709
methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate
CID 10069933
(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 10599755
(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 10765487
[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate
CID 11090534
[(2R,4aR,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4a,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] acetate
CID 11485817
[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
CID 16664294
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
CID 16664421
ethyl (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate
CID 71545511
(2S)-2-[(2R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyldecyl]-2,3-dihydropyran-6-one
CID 71812438

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@H](OC(C)=O)[C@H]21.
What is the InChIKey of [(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?
The InChIKey is AGKTXSKPTFIFKG-HVTWWXFQSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-14(22)25-18-10-8-9-17-16(13-24-27(6,7)21(3,4)5)11-12-19(20(17)18)26-15(2)23/h11-12,16-20H,8-10,13H2,1-7H3/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 396.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14759348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).