1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione

C16H12O6 — CID 139587486

IUPAC1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
SMILESCOc1c(O)ccc2c(=O)oc3cc(C)cc(O)c3c(=O)c12
InChIInChI=1S/C16H12O6/c1-7-5-10(18)13-11(6-7)22-16(20)8-3-4-9(17)15(21-2)12(8)14(13)19/h3-6,17-18H,1-2H3
InChIKeyVNVIIHHARDJLGT-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.03
Rot. Bonds1

About 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione

1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione (PubChem CID 139587486) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione.

Molecular Properties

Compound Name1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
PubChem CID139587486
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
SMILESCOc1c(O)ccc2c(=O)oc3cc(C)cc(O)c3c(=O)c12
InChIInChI=1S/C16H12O6/c1-7-5-10(18)13-11(6-7)22-16(20)8-3-4-9(17)15(21-2)12(8)14(13)19/h3-6,17-18H,1-2H3
InChIKeyVNVIIHHARDJLGT-UHFFFAOYSA-N
XLogP2.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 10495591
8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
CID 45359350
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
CID 101122392
1-hydroxy-8-methoxy-3-phenylbenzo[c]chromen-6-one
CID 57325894
6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
CID 11737608
3-ethyl-5-hydroxy-2,7-dimethylchromen-4-one
CID 91664847
4,5-dihydroxy-7-methyl-3-phenylchromen-2-one
CID 174942178
7,9-dihydroxy-3-methylbenzo[c]chromen-6-one
CID 167630896
3,5-dihydroxy-2-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one
CID 11012936
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631

Frequently Asked Questions

What is the IUPAC name of 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione?
The IUPAC name of 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione (CID 139587486) is 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione.
What is the SMILES notation for 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione?
The canonical SMILES for 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione is COc1c(O)ccc2c(=O)oc3cc(C)cc(O)c3c(=O)c12.
What is the InChIKey of 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione?
The InChIKey is VNVIIHHARDJLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-7-5-10(18)13-11(6-7)22-16(20)8-3-4-9(17)15(21-2)12(8)14(13)19/h3-6,17-18H,1-2H3.
What are the key properties of 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione?
1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione has a molecular weight of 300.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione is sourced from PubChem (CID 139587486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).