ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

C29H29NO6 — CID 134928778

IUPACethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H29NO6/c1-2-34-26(32)27-21-28(23-14-8-4-9-15-23,24-16-10-5-11-17-24)35-36-29(27,33)18-19-30(25(27)31)20-22-12-6-3-7-13-22/h3-17,33H,2,18-21H2,1H3/t27-,29+/m1/s1
InChIKeyJUMTZKBIWORDJU-PXJZQJOASA-N
MW487.55 g/mol
LogP3.95
Rot. Bonds6

About ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 134928778) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID134928778
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Nameethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H29NO6/c1-2-34-26(32)27-21-28(23-14-8-4-9-15-23,24-16-10-5-11-17-24)35-36-29(27,33)18-19-30(25(27)31)20-22-12-6-3-7-13-22/h3-17,33H,2,18-21H2,1H3/t27-,29+/m1/s1
InChIKeyJUMTZKBIWORDJU-PXJZQJOASA-N
XLogP3.95
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.95
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,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 134928778) is ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)[C@]12CC(c3ccccc3)(c3ccccc3)OO[C@@]1(O)CCN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is JUMTZKBIWORDJU-PXJZQJOASA-N. The full InChI is InChI=1S/C29H29NO6/c1-2-34-26(32)27-21-28(23-14-8-4-9-15-23,24-16-10-5-11-17-24)35-36-29(27,33)18-19-30(25(27)31)20-22-12-6-3-7-13-22/h3-17,33H,2,18-21H2,1H3/t27-,29+/m1/s1.
What are the key properties of ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,8aS)-6-benzyl-8a-hydroxy-5-oxo-3,3-diphenyl-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 134928778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).