ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate

C13H18O4 — CID 10705089

IUPACethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C[C@@H]1CCC(=O)OC2
InChIInChI=1S/C13H18O4/c1-2-16-12(15)13-8-4-3-5-10(13)6-7-11(14)17-9-13/h3,5,10H,2,4,6-9H2,1H3/t10-,13+/m1/s1
InChIKeyUMYQRHRLRJPRRG-MFKMUULPSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds2

About ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate

ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate (PubChem CID 10705089) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate.

Molecular Properties

Compound Nameethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate
PubChem CID10705089
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C[C@@H]1CCC(=O)OC2
InChIInChI=1S/C13H18O4/c1-2-16-12(15)13-8-4-3-5-10(13)6-7-11(14)17-9-13/h3,5,10H,2,4,6-9H2,1H3/t10-,13+/m1/s1
InChIKeyUMYQRHRLRJPRRG-MFKMUULPSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate?
The IUPAC name of ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate (CID 10705089) is ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate.
What is the SMILES notation for ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate?
The canonical SMILES for ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate is CCOC(=O)[C@]12CCC=C[C@@H]1CCC(=O)OC2.
What is the InChIKey of ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate?
The InChIKey is UMYQRHRLRJPRRG-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-16-12(15)13-8-4-3-5-10(13)6-7-11(14)17-9-13/h3,5,10H,2,4,6-9H2,1H3/t10-,13+/m1/s1.
What are the key properties of ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate?
ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate is sourced from PubChem (CID 10705089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).