11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol

C17H18O3 — CID 18966008

IUPAC11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol
SMILESCCC1c2ccc(O)cc2OC(C)c2cc(O)ccc21
InChIInChI=1S/C17H18O3/c1-3-13-14-6-4-11(18)8-16(14)10(2)20-17-9-12(19)5-7-15(13)17/h4-10,13,18-19H,3H2,1-2H3
InChIKeyHLXALDXZRRYKAV-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.09
Rot. Bonds1

About 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol

11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol (PubChem CID 18966008) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol.

Molecular Properties

Compound Name11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol
PubChem CID18966008
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol
SMILESCCC1c2ccc(O)cc2OC(C)c2cc(O)ccc21
InChIInChI=1S/C17H18O3/c1-3-13-14-6-4-11(18)8-16(14)10(2)20-17-9-12(19)5-7-15(13)17/h4-10,13,18-19H,3H2,1-2H3
InChIKeyHLXALDXZRRYKAV-UHFFFAOYSA-N
XLogP4.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol?
The IUPAC name of 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol (CID 18966008) is 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol.
What is the SMILES notation for 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol?
The canonical SMILES for 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol is CCC1c2ccc(O)cc2OC(C)c2cc(O)ccc21.
What is the InChIKey of 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol?
The InChIKey is HLXALDXZRRYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-13-14-6-4-11(18)8-16(14)10(2)20-17-9-12(19)5-7-15(13)17/h4-10,13,18-19H,3H2,1-2H3.
What are the key properties of 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol?
11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol has a molecular weight of 270.33 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-6-methyl-6,11-dihydrobenzo[c][1]benzoxepine-3,8-diol is sourced from PubChem (CID 18966008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).