benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C34H32N2O7 — CID 102296619

IUPACbenzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC1(C)O[C@H]2OC([C@@H]3C4C(=O)N(c5ccccc5)C(=O)C4[C@@H](C(=O)OCc4ccccc4)N3Cc3ccccc3)=C[C@H]2O1
InChIInChI=1S/C34H32N2O7/c1-34(2)42-25-18-24(41-33(25)43-34)28-26-27(31(38)36(30(26)37)23-16-10-5-11-17-23)29(35(28)19-21-12-6-3-7-13-21)32(39)40-20-22-14-8-4-9-15-22/h3-18,25-29,33H,19-20H2,1-2H3/t25-,26?,27?,28-,29+,33-/m1/s1
InChIKeyRKVPUXMISNUQSY-LUXLGQKYSA-N
MW580.64 g/mol
LogP4.18
Rot. Bonds7

About benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 102296619) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID102296619
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Namebenzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC1(C)O[C@H]2OC([C@@H]3C4C(=O)N(c5ccccc5)C(=O)C4[C@@H](C(=O)OCc4ccccc4)N3Cc3ccccc3)=C[C@H]2O1
InChIInChI=1S/C34H32N2O7/c1-34(2)42-25-18-24(41-33(25)43-34)28-26-27(31(38)36(30(26)37)23-16-10-5-11-17-23)29(35(28)19-21-12-6-3-7-13-21)32(39)40-20-22-14-8-4-9-15-22/h3-18,25-29,33H,19-20H2,1-2H3/t25-,26?,27?,28-,29+,33-/m1/s1
InChIKeyRKVPUXMISNUQSY-LUXLGQKYSA-N
XLogP4.18
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 135004034
ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 135004038
ethyl (3aR,4R,6R,6aS)-6-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-4-carboxylate
CID 135008945
ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate
CID 101377353
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 146473406
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
benzyl (1R,5S,6R,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2036968

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 102296619) is benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CC1(C)O[C@H]2OC([C@@H]3C4C(=O)N(c5ccccc5)C(=O)C4[C@@H](C(=O)OCc4ccccc4)N3Cc3ccccc3)=C[C@H]2O1.
What is the InChIKey of benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is RKVPUXMISNUQSY-LUXLGQKYSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-34(2)42-25-18-24(41-33(25)43-34)28-26-27(31(38)36(30(26)37)23-16-10-5-11-17-23)29(35(28)19-21-12-6-3-7-13-21)32(39)40-20-22-14-8-4-9-15-22/h3-18,25-29,33H,19-20H2,1-2H3/t25-,26?,27?,28-,29+,33-/m1/s1.
What are the key properties of benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 102296619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).