ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate

C17H22O5 — CID 101179230

IUPACethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)O[C@@]2(C)CCC(=O)C(C(=O)OCC)=C2C1
InChIInChI=1S/C17H22O5/c1-5-21-16(20)15-12-8-11(10(2)3)9-14(19)22-17(12,4)7-6-13(15)18/h11H,2,5-9H2,1,3-4H3/t11-,17-/m0/s1
InChIKeyJHTUILYLMLLKIM-GTNSWQLSSA-N
MW306.36 g/mol
LogP2.50
Rot. Bonds3

About ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate

ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate (PubChem CID 101179230) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate.

Molecular Properties

Compound Nameethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate
PubChem CID101179230
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)O[C@@]2(C)CCC(=O)C(C(=O)OCC)=C2C1
InChIInChI=1S/C17H22O5/c1-5-21-16(20)15-12-8-11(10(2)3)9-14(19)22-17(12,4)7-6-13(15)18/h11H,2,5-9H2,1,3-4H3/t11-,17-/m0/s1
InChIKeyJHTUILYLMLLKIM-GTNSWQLSSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate?
The IUPAC name of ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate (CID 101179230) is ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate.
What is the SMILES notation for ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate?
The canonical SMILES for ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate is C=C(C)[C@@H]1CC(=O)O[C@@]2(C)CCC(=O)C(C(=O)OCC)=C2C1.
What is the InChIKey of ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate?
The InChIKey is JHTUILYLMLLKIM-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H22O5/c1-5-21-16(20)15-12-8-11(10(2)3)9-14(19)22-17(12,4)7-6-13(15)18/h11H,2,5-9H2,1,3-4H3/t11-,17-/m0/s1.
What are the key properties of ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate?
ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate is sourced from PubChem (CID 101179230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).