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

C22H23NO6 — CID 15364115

IUPACethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CN(C)C2=O
InChIInChI=1S/C22H23NO6/c1-3-27-19(25)20-14-21(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-29-22(20,26)15-23(2)18(20)24/h4-13,26H,3,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyCIQQDJMLRKUVPE-IRLDBZIGSA-N
MW397.43 g/mol
LogP1.99
Rot. Bonds4

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

ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15364115) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15364115
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CN(C)C2=O
InChIInChI=1S/C22H23NO6/c1-3-27-19(25)20-14-21(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-29-22(20,26)15-23(2)18(20)24/h4-13,26H,3,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyCIQQDJMLRKUVPE-IRLDBZIGSA-N
XLogP1.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.99
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of 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) is ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CN(C)C2=O.
What is the InChIKey of ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is CIQQDJMLRKUVPE-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-27-19(25)20-14-21(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-29-22(20,26)15-23(2)18(20)24/h4-13,26H,3,14-15H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 15364115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).