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

C24H37NO9Si — CID 11027639

IUPAC[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate
SMILESCOCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H37NO9Si/c1-23(2,3)35(7,8)34-18-13-17(30-14-29-6)20-21(33-24(4,5)32-20)19(18)31-22(26)15-9-11-16(12-10-15)25(27)28/h9-12,17-21H,13-14H2,1-8H3/t17-,18-,19-,20-,21+/m0/s1
InChIKeyCCVBXICQHSYKLA-UQVNRYHBSA-N
MW511.64 g/mol
LogP4.42
Rot. Bonds8

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

[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate (PubChem CID 11027639) has the molecular formula C24H37NO9Si and a molecular weight of 511.64 g/mol. Its IUPAC name is [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate
PubChem CID11027639
Molecular FormulaC24H37NO9Si
Molecular Weight511.64 g/mol
Exact Mass511.22
IUPAC Name[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate
SMILESCOCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H37NO9Si/c1-23(2,3)35(7,8)34-18-13-17(30-14-29-6)20-21(33-24(4,5)32-20)19(18)31-22(26)15-9-11-16(12-10-15)25(27)28/h9-12,17-21H,13-14H2,1-8H3/t17-,18-,19-,20-,21+/m0/s1
InChIKeyCCVBXICQHSYKLA-UQVNRYHBSA-N
XLogP4.42
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
CID 139115330
[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate
CID 11144169
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
CID 126590873
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol
CID 100995947
[(1S,5R,6R,7R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 4-nitrobenzoate
CID 46178143
[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-4-fluoro-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
CID 139095781
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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate?
The IUPAC name of [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate (CID 11027639) is [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate?
The canonical SMILES for [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate is COCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate?
The InChIKey is CCVBXICQHSYKLA-UQVNRYHBSA-N. The full InChI is InChI=1S/C24H37NO9Si/c1-23(2,3)35(7,8)34-18-13-17(30-14-29-6)20-21(33-24(4,5)32-20)19(18)31-22(26)15-9-11-16(12-10-15)25(27)28/h9-12,17-21H,13-14H2,1-8H3/t17-,18-,19-,20-,21+/m0/s1.
What are the key properties of [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate?
[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate has a molecular weight of 511.64 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 11027639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).