ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate

C19H34O5Si — CID 14811210

IUPACethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H34O5Si/c1-9-21-16(20)11-13-10-14(24-25(7,8)18(2,3)4)12-15-17(13)23-19(5,6)22-15/h10,13,15,17H,9,11-12H2,1-8H3/t13-,15+,17-/m0/s1
InChIKeyDNGBVEYJWKQSSX-LXZKKBNFSA-N
MW370.56 g/mol
LogP4.39
Rot. Bonds5

About ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate

ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate (PubChem CID 14811210) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate
PubChem CID14811210
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Nameethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H34O5Si/c1-9-21-16(20)11-13-10-14(24-25(7,8)18(2,3)4)12-15-17(13)23-19(5,6)22-15/h10,13,15,17H,9,11-12H2,1-8H3/t13-,15+,17-/m0/s1
InChIKeyDNGBVEYJWKQSSX-LXZKKBNFSA-N
XLogP4.39
TPSA53.99 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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate with MolForge

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Related Compounds

(4S,5R)-4-[[(2R,3S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-3-methoxy-3-methyloxan-2-yl]methyl]-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]oxolan-2-one
CID 134951435
(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
CID 134951436
(4S,5R)-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxypent-4-en-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
CID 135025521
(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-4-ethenyloxolan-2-one
CID 10872353
methyl (1S,3aS,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10503266
methyl (1S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10503267
methyl (1S,3aS,4S,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10527092
methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10551104
methyl (1S,3aR,4S,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10836851
methyl 5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11189902
methyl (1S,3aS,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 12121156
ethyl (1S,3aR,4R,5R,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate (CID 14811210) is ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate is CCOC(=O)C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate?
The InChIKey is DNGBVEYJWKQSSX-LXZKKBNFSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-9-21-16(20)11-13-10-14(24-25(7,8)18(2,3)4)12-15-17(13)23-19(5,6)22-15/h10,13,15,17H,9,11-12H2,1-8H3/t13-,15+,17-/m0/s1.
What are the key properties of ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate?
ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate has a molecular weight of 370.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate is sourced from PubChem (CID 14811210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).