methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate

C18H34O5Si — CID 10904443

IUPACmethyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H34O5Si/c1-17(2,3)24(7,8)23-13-9-12(10-15(19)20-6)16-14(11-13)21-18(4,5)22-16/h12-14,16H,9-11H2,1-8H3/t12-,13+,14-,16+/m0/s1
InChIKeyAVZBYNJBVBWSRQ-KNCOVGOOSA-N
MW358.55 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate

methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate (PubChem CID 10904443) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate
PubChem CID10904443
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Namemethyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H34O5Si/c1-17(2,3)24(7,8)23-13-9-12(10-15(19)20-6)16-14(11-13)21-18(4,5)22-16/h12-14,16H,9-11H2,1-8H3/t12-,13+,14-,16+/m0/s1
InChIKeyAVZBYNJBVBWSRQ-KNCOVGOOSA-N
XLogP3.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 168333537
methyl (1R,3R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10621849
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
2-(Tert-butyldimethylsilyloxymethyl)-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 54553760
methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912934
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633718
1-[(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propan-1-one
CID 169294451
(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde
CID 169294460
(3aR,4R,5S,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589457
(3aS,4S,5R,6R,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589459

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate (CID 10904443) is methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate is COC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate?
The InChIKey is AVZBYNJBVBWSRQ-KNCOVGOOSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-17(2,3)24(7,8)23-13-9-12(10-15(19)20-6)16-14(11-13)21-18(4,5)22-16/h12-14,16H,9-11H2,1-8H3/t12-,13+,14-,16+/m0/s1.
What are the key properties of methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate?
methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate has a molecular weight of 358.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4S,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]acetate is sourced from PubChem (CID 10904443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).