1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione

C16H12O7 — CID 10495591

IUPAC1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
SMILESCOc1c(O)ccc2c(=O)oc3cc(CO)cc(O)c3c(=O)c12
InChIInChI=1S/C16H12O7/c1-22-15-9(18)3-2-8-12(15)14(20)13-10(19)4-7(6-17)5-11(13)23-16(8)21/h2-5,17-19H,6H2,1H3
InChIKeyZFMRGVYMFWBVLX-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.22
Rot. Bonds2

About 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione

1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione (PubChem CID 10495591) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione.

Molecular Properties

Compound Name1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
PubChem CID10495591
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
SMILESCOc1c(O)ccc2c(=O)oc3cc(CO)cc(O)c3c(=O)c12
InChIInChI=1S/C16H12O7/c1-22-15-9(18)3-2-8-12(15)14(20)13-10(19)4-7(6-17)5-11(13)23-16(8)21/h2-5,17-19H,6H2,1H3
InChIKeyZFMRGVYMFWBVLX-UHFFFAOYSA-N
XLogP1.22
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
CID 139587486
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
CID 5472392
2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3,5-dimethoxychromen-4-one
CID 58133612
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
methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
CID 53468883
methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
CID 163045284
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-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione?
The IUPAC name of 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione (CID 10495591) is 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione.
What is the SMILES notation for 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione?
The canonical SMILES for 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione is COc1c(O)ccc2c(=O)oc3cc(CO)cc(O)c3c(=O)c12.
What is the InChIKey of 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione?
The InChIKey is ZFMRGVYMFWBVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-22-15-9(18)3-2-8-12(15)14(20)13-10(19)4-7(6-17)5-11(13)23-16(8)21/h2-5,17-19H,6H2,1H3.
What are the key properties of 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione?
1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione has a molecular weight of 316.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione is sourced from PubChem (CID 10495591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).