ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

C30H31NO6 — CID 11081634

IUPACethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccc(C)cc3)(c3ccc(C)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C30H31NO6/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-37-30(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+/m1/s1
InChIKeyGIEFVYCNFQBJAR-DGPALRBDSA-N
MW501.58 g/mol
LogP4.18
Rot. Bonds6

About ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 11081634) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID11081634
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Nameethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccc(C)cc3)(c3ccc(C)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C30H31NO6/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-37-30(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+/m1/s1
InChIKeyGIEFVYCNFQBJAR-DGPALRBDSA-N
XLogP4.18
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 11081634) is ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)[C@]12CC(c3ccc(C)cc3)(c3ccc(C)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is GIEFVYCNFQBJAR-DGPALRBDSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-37-30(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+/m1/s1.
What are the key properties of ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,7aR)-6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 11081634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).