methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

C19H34O4Si — CID 10991862

IUPACmethyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@H]2C(=O)C[C@@H]1C
InChIInChI=1S/C19H34O4Si/c1-12-11-14(20)13-9-8-10-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h12-13,15-17H,8-11H2,1-7H3/t12-,13-,15+,16+,17+/m0/s1
InChIKeyVHBSVZCPLPDOAU-UQFXTHDASA-N
MW354.56 g/mol
LogP4.19
Rot. Bonds3

About methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (PubChem CID 10991862) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
PubChem CID10991862
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@H]2C(=O)C[C@@H]1C
InChIInChI=1S/C19H34O4Si/c1-12-11-14(20)13-9-8-10-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h12-13,15-17H,8-11H2,1-7H3/t12-,13-,15+,16+,17+/m0/s1
InChIKeyVHBSVZCPLPDOAU-UQFXTHDASA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
(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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-hydroxyhexyl]-3-oxocyclohexyl]acetate
CID 44244362
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid
CID 162402329
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
CID 9973554
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
methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 102253836
[(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,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
(R)-5-[(1R,4aR,5S,8aR)-5-(tert-Butyl-dimethyl-silanyloxy)-8a-methyl-decahydro-naphtalen-1-yl)-hexanoic acid ethyl ester
CID 70276507
[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 70624214

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (CID 10991862) is methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is COC(=O)[C@H]1[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@H]2C(=O)C[C@@H]1C.
What is the InChIKey of methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The InChIKey is VHBSVZCPLPDOAU-UQFXTHDASA-N. The full InChI is InChI=1S/C19H34O4Si/c1-12-11-14(20)13-9-8-10-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h12-13,15-17H,8-11H2,1-7H3/t12-,13-,15+,16+,17+/m0/s1.
What are the key properties of methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 10991862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).