ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate

C30H31NO5 — CID 10885390

IUPACethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC(c3ccc(C)cc3)(c3ccc(C)cc3)O[C@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C30H31NO5/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-30(28,34)20-31(26(28)32)18-23-8-6-5-7-9-23/h5-17,34H,4,18-20H2,1-3H3/t28-,30+/m0/s1
InChIKeyPOPSMWICVAQACT-MFMCTBQISA-N
MW485.58 g/mol
LogP4.25
Rot. Bonds6

About ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate

ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate (PubChem CID 10885390) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
PubChem CID10885390
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Nameethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC(c3ccc(C)cc3)(c3ccc(C)cc3)O[C@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C30H31NO5/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-30(28,34)20-31(26(28)32)18-23-8-6-5-7-9-23/h5-17,34H,4,18-20H2,1-3H3/t28-,30+/m0/s1
InChIKeyPOPSMWICVAQACT-MFMCTBQISA-N
XLogP4.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364093
ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364115
ethyl 6-benzyl-7a-hydroxy-3,3-dimethyl-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15307099
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219402
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364123
ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
CID 158483667
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219406
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate (CID 10885390) is ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate is CCOC(=O)[C@@]12CC(c3ccc(C)cc3)(c3ccc(C)cc3)O[C@]1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The InChIKey is POPSMWICVAQACT-MFMCTBQISA-N. The full InChI is InChI=1S/C30H31NO5/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-30(28,34)20-31(26(28)32)18-23-8-6-5-7-9-23/h5-17,34H,4,18-20H2,1-3H3/t28-,30+/m0/s1.
What are the key properties of ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 10885390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).