methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate

C19H32O5Si — CID 91395934

IUPACmethyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(CC[C@@H]1C)C(=O)C(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O5Si/c1-11-8-9-12-16(15(11)18(22)23-5)14(10-13(20)17(12)21)24-25(6,7)19(2,3)4/h11-12,14-16H,8-10H2,1-7H3/t11-,12?,14-,15-,16+/m0/s1
InChIKeyJJCHMAGRZLJEAB-XADPZNNLSA-N
MW368.55 g/mol
LogP3.37
Rot. Bonds3

About methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 91395934) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID91395934
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Namemethyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(CC[C@@H]1C)C(=O)C(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O5Si/c1-11-8-9-12-16(15(11)18(22)23-5)14(10-13(20)17(12)21)24-25(6,7)19(2,3)4/h11-12,14-16H,8-10H2,1-7H3/t11-,12?,14-,15-,16+/m0/s1
InChIKeyJJCHMAGRZLJEAB-XADPZNNLSA-N
XLogP3.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
CID 24764394
ethyl 2-[(1R,4aR,8S,8aS)-1,4a-dimethyl-2,5-dioxo-8-triethylsilyloxy-3,4,6,7,8,8a-hexahydronaphthalen-1-yl]acetate
CID 44195499
(4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 14499169
[(1S,3R,4aR,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 14726101
[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-formyl-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 15057943
(2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 15057962
ethyl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 15057968
propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 15057970
[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 15097710
methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-3,4,4b,5,6,7,8,8a,9,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 58601691
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67799028
[(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 70044506

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate (CID 91395934) is methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@@H]1[C@@H]2C(CC[C@@H]1C)C(=O)C(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is JJCHMAGRZLJEAB-XADPZNNLSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-11-8-9-12-16(15(11)18(22)23-5)14(10-13(20)17(12)21)24-25(6,7)19(2,3)4/h11-12,14-16H,8-10H2,1-7H3/t11-,12?,14-,15-,16+/m0/s1.
What are the key properties of methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 368.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 91395934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).