ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate

C13H16O4 — CID 58990541

IUPACethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCOc2cc(O)ccc2C1
InChIInChI=1S/C13H16O4/c1-2-16-13(15)10-5-6-17-12-8-11(14)4-3-9(12)7-10/h3-4,8,10,14H,2,5-7H2,1H3/t10-/m0/s1
InChIKeyYYYCIFGFIIMUEZ-JTQLQIEISA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds2

About ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate

ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate (PubChem CID 58990541) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
PubChem CID58990541
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCOc2cc(O)ccc2C1
InChIInChI=1S/C13H16O4/c1-2-16-13(15)10-5-6-17-12-8-11(14)4-3-9(12)7-10/h3-4,8,10,14H,2,5-7H2,1H3/t10-/m0/s1
InChIKeyYYYCIFGFIIMUEZ-JTQLQIEISA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate (CID 58990541) is ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate is CCOC(=O)[C@H]1CCOc2cc(O)ccc2C1.
What is the InChIKey of ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
The InChIKey is YYYCIFGFIIMUEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16O4/c1-2-16-13(15)10-5-6-17-12-8-11(14)4-3-9(12)7-10/h3-4,8,10,14H,2,5-7H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 58990541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).