(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid

C16H14O4 — CID 129362599

IUPAC(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
SMILESCOc1ccc2c(c1)[C@@H](C(=O)O)c1ccccc1CO2
InChIInChI=1S/C16H14O4/c1-19-11-6-7-14-13(8-11)15(16(17)18)12-5-3-2-4-10(12)9-20-14/h2-8,15H,9H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyORXGQCWWORROLT-HNNXBMFYSA-N
MW270.28 g/mol
LogP2.80
Rot. Bonds2

About (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid

(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid (PubChem CID 129362599) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid.

Molecular Properties

Compound Name(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
PubChem CID129362599
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
SMILESCOc1ccc2c(c1)[C@@H](C(=O)O)c1ccccc1CO2
InChIInChI=1S/C16H14O4/c1-19-11-6-7-14-13(8-11)15(16(17)18)12-5-3-2-4-10(12)9-20-14/h2-8,15H,9H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyORXGQCWWORROLT-HNNXBMFYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid with MolForge

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Related Compounds

(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362319
[(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate
CID 7100970
2,6-dimethoxy-9H-xanthene-9-carboxylic acid
CID 23283018
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 10382142
2-methoxy-6H-benzo[c]chromene
CID 10798586
(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid
CID 139839434
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
1-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)propan-2-one
CID 117202321
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-2H-chromene-3-carboxamide
CID 166186910
[11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833410
2-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethylcarbamic acid
CID 68730092

Frequently Asked Questions

What is the IUPAC name of (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The IUPAC name of (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid (CID 129362599) is (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid.
What is the SMILES notation for (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The canonical SMILES for (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid is COc1ccc2c(c1)[C@@H](C(=O)O)c1ccccc1CO2.
What is the InChIKey of (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The InChIKey is ORXGQCWWORROLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14O4/c1-19-11-6-7-14-13(8-11)15(16(17)18)12-5-3-2-4-10(12)9-20-14/h2-8,15H,9H2,1H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid is sourced from PubChem (CID 129362599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).