3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione

C33H40N2O10Si — CID 91368632

IUPAC3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](/N=C3\CC(=O)N(CCO)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H40N2O10Si/c1-33(2,3)46(6,7)45-30-24(40-4)10-17(11-25(30)41-5)27-18-12-22-23(44-16-43-22)13-19(18)29(20-15-42-32(39)28(20)27)34-21-14-26(37)35(8-9-36)31(21)38/h10-13,20,27-29,36H,8-9,14-16H2,1-7H3/b34-21+/t20-,27+,28-,29+/m0/s1
InChIKeyJADJNZCZJRNWKA-OZMBWZQUSA-N
MW652.77 g/mol
LogP3.98
Rot. Bonds8

About 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione

3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione (PubChem CID 91368632) has the molecular formula C33H40N2O10Si and a molecular weight of 652.77 g/mol. Its IUPAC name is 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione
PubChem CID91368632
Molecular FormulaC33H40N2O10Si
Molecular Weight652.77 g/mol
Exact Mass652.25
IUPAC Name3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](/N=C3\CC(=O)N(CCO)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H40N2O10Si/c1-33(2,3)46(6,7)45-30-24(40-4)10-17(11-25(30)41-5)27-18-12-22-23(44-16-43-22)13-19(18)29(20-15-42-32(39)28(20)27)34-21-14-26(37)35(8-9-36)31(21)38/h10-13,20,27-29,36H,8-9,14-16H2,1-7H3/b34-21+/t20-,27+,28-,29+/m0/s1
InChIKeyJADJNZCZJRNWKA-OZMBWZQUSA-N
XLogP3.98
TPSA142.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 90742671
2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate
CID 11204320
(5S,5aS,9R)-5-azido-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11091438
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5R,5aR,8aR,9R)-5-hydroxy-9-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 59584457
(5aR,8aR,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 11764584
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[4-[(5S,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate
CID 11091490
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione (CID 91368632) is 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione is COc1cc([C@@H]2c3cc4c(cc3[C@@H](/N=C3\CC(=O)N(CCO)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione?
The InChIKey is JADJNZCZJRNWKA-OZMBWZQUSA-N. The full InChI is InChI=1S/C33H40N2O10Si/c1-33(2,3)46(6,7)45-30-24(40-4)10-17(11-25(30)41-5)27-18-12-22-23(44-16-43-22)13-19(18)29(20-15-42-32(39)28(20)27)34-21-14-26(37)35(8-9-36)31(21)38/h10-13,20,27-29,36H,8-9,14-16H2,1-7H3/b34-21+/t20-,27+,28-,29+/m0/s1.
What are the key properties of 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione?
3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione has a molecular weight of 652.77 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 91368632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).