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

C24H27NO6 — CID 15304806

IUPACbutyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCCCOC(=O)C12CN(C)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C24H27NO6/c1-3-4-15-29-21(27)22-16-23(18-11-7-5-8-12-18,19-13-9-6-10-14-19)30-31-24(22,28)20(26)25(2)17-22/h5-14,28H,3-4,15-17H2,1-2H3
InChIKeyQIRAQBQRLHWGCV-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.77
Rot. Bonds6

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

butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15304806) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Namebutyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15304806
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namebutyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCCCOC(=O)C12CN(C)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C24H27NO6/c1-3-4-15-29-21(27)22-16-23(18-11-7-5-8-12-18,19-13-9-6-10-14-19)30-31-24(22,28)20(26)25(2)17-22/h5-14,28H,3-4,15-17H2,1-2H3
InChIKeyQIRAQBQRLHWGCV-UHFFFAOYSA-N
XLogP2.77
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 15304806) is butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCCCOC(=O)C12CN(C)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is QIRAQBQRLHWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-4-15-29-21(27)22-16-23(18-11-7-5-8-12-18,19-13-9-6-10-14-19)30-31-24(22,28)20(26)25(2)17-22/h5-14,28H,3-4,15-17H2,1-2H3.
What are the key properties of butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7a-hydroxy-6-methyl-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 15304806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).