methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate

C19H34O5Si — CID 138980419

IUPACmethyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2OC
InChIInChI=1S/C19H34O5Si/c1-18(2,3)25(6,7)24-12-13-8-11-16(22-4)19(17(21)23-5)14(13)9-10-15(19)20/h13-14,16H,8-12H2,1-7H3/t13-,14+,16-,19+/m0/s1
InChIKeyOLQZBONQFRYQLR-QMYADUOMSA-N
MW370.56 g/mol
LogP3.57
Rot. Bonds5

About methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate

methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate (PubChem CID 138980419) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
PubChem CID138980419
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Namemethyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2OC
InChIInChI=1S/C19H34O5Si/c1-18(2,3)25(6,7)24-12-13-8-11-16(22-4)19(17(21)23-5)14(13)9-10-15(19)20/h13-14,16H,8-12H2,1-7H3/t13-,14+,16-,19+/m0/s1
InChIKeyOLQZBONQFRYQLR-QMYADUOMSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-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

ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
CID 56956398
methyl (1S,3S,4R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
CID 101859226
methyl (1R,3R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
CID 135016048
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
CID 135016049
methyl (1R,3S,4R,6S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
CID 135016050
methyl (2R,2aS,4aS,7aS,7bR)-2a-[tert-butyl(dimethyl)silyl]oxy-7b-methyl-5-oxo-1,2,3,4,4a,6,7,7a-octahydrocyclobuta[e]indene-2-carboxylate
CID 135016210
methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
CID 10872977
ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate
CID 11165844
2-[(1S,2S,5S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate
CID 57890629
dimethyl 2-[2-[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate
CID 57988864
methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 58379412
methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 58379437

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate (CID 138980419) is methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate is COC(=O)[C@@]12C(=O)CC[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2OC.
What is the InChIKey of methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is OLQZBONQFRYQLR-QMYADUOMSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-18(2,3)25(6,7)24-12-13-8-11-16(22-4)19(17(21)23-5)14(13)9-10-15(19)20/h13-14,16H,8-12H2,1-7H3/t13-,14+,16-,19+/m0/s1.
What are the key properties of methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate?
methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 370.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 138980419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).