methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate

C16H14O4 — CID 125471253

IUPACmethyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](O)c1ccccc1OC2
InChIInChI=1S/C16H14O4/c1-19-16(18)10-6-7-11-9-20-14-5-3-2-4-12(14)15(17)13(11)8-10/h2-8,15,17H,9H2,1H3/t15-/m1/s1
InChIKeyPLIFSVVEJVOWDD-OAHLLOKOSA-N
MW270.28 g/mol
LogP2.45
Rot. Bonds1

About methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate

methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate (PubChem CID 125471253) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
PubChem CID125471253
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namemethyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](O)c1ccccc1OC2
InChIInChI=1S/C16H14O4/c1-19-16(18)10-6-7-11-9-20-14-5-3-2-4-12(14)15(17)13(11)8-10/h2-8,15,17H,9H2,1H3/t15-/m1/s1
InChIKeyPLIFSVVEJVOWDD-OAHLLOKOSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate?
The IUPAC name of methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate (CID 125471253) is methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate.
What is the SMILES notation for methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate?
The canonical SMILES for methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate is COC(=O)c1ccc2c(c1)[C@H](O)c1ccccc1OC2.
What is the InChIKey of methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate?
The InChIKey is PLIFSVVEJVOWDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14O4/c1-19-16(18)10-6-7-11-9-20-14-5-3-2-4-12(14)15(17)13(11)8-10/h2-8,15,17H,9H2,1H3/t15-/m1/s1.
What are the key properties of methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate?
methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate is sourced from PubChem (CID 125471253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).