methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C21H30O5Si — CID 91058414

IUPACmethyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H30O5Si/c1-21(2,3)27(5,6)26-17-13-15(19(22)23-4)12-16-18(17)25-20(24-16)14-10-8-7-9-11-14/h7-12,16-18,20H,13H2,1-6H3/t16-,17-,18-,20?/m1/s1
InChIKeyJGDNCEUHCAPSLR-KYJJNMIMSA-N
MW390.55 g/mol
LogP4.36
Rot. Bonds4

About methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 91058414) has the molecular formula C21H30O5Si and a molecular weight of 390.55 g/mol. Its IUPAC name is methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID91058414
Molecular FormulaC21H30O5Si
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Namemethyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H30O5Si/c1-21(2,3)27(5,6)26-17-13-15(19(22)23-4)12-16-18(17)25-20(24-16)14-10-8-7-9-11-14/h7-12,16-18,20H,13H2,1-6H3/t16-,17-,18-,20?/m1/s1
InChIKeyJGDNCEUHCAPSLR-KYJJNMIMSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
N-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 169432577
methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
CID 11811274
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate
CID 11760796
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
[(4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101266961
N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
CID 134971356
(2R,4aR,6S,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11101354
(2R,4aR,6S,7R,8S,8aR)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11283362

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 91058414) is methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@H]2OC(c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is JGDNCEUHCAPSLR-KYJJNMIMSA-N. The full InChI is InChI=1S/C21H30O5Si/c1-21(2,3)27(5,6)26-17-13-15(19(22)23-4)12-16-18(17)25-20(24-16)14-10-8-7-9-11-14/h7-12,16-18,20H,13H2,1-6H3/t16-,17-,18-,20?/m1/s1.
What are the key properties of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 91058414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).