9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol

C17H18O7 — CID 143698506

IUPAC9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol
SMILESCOc1cc2c(c(OC)c1OC)-c1cc(O)c(O)c(O)c1COC2
InChIInChI=1S/C17H18O7/c1-21-12-4-8-6-24-7-10-9(5-11(18)15(20)14(10)19)13(8)17(23-3)16(12)22-2/h4-5,18-20H,6-7H2,1-3H3
InChIKeyQOBIUNVCKZZSHH-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.53
Rot. Bonds3

About 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol

9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol (PubChem CID 143698506) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol.

Molecular Properties

Compound Name9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol
PubChem CID143698506
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol
SMILESCOc1cc2c(c(OC)c1OC)-c1cc(O)c(O)c(O)c1COC2
InChIInChI=1S/C17H18O7/c1-21-12-4-8-6-24-7-10-9(5-11(18)15(20)14(10)19)13(8)17(23-3)16(12)22-2/h4-5,18-20H,6-7H2,1-3H3
InChIKeyQOBIUNVCKZZSHH-UHFFFAOYSA-N
XLogP2.53
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1,2,3,11-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-10-ol
CID 50916827
1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol
CID 24960169
3,5,6,7-tetramethoxy-9,10-dihydrophenanthren-2-ol
CID 14049974
(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 16728078
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 14992068
(10R)-3,4,5-trimethoxy-10-methyl-14,16-dioxa-9-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2,4,6,11,13(17)-hexaene
CID 11595354
6-methoxy-9-methyl-1,3-dihydrobenzo[f][2]benzofuran-7-ol
CID 20682469
(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246
N-(6-hydroxy-5,13,14,15-tetramethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)acetamide
CID 11188363
8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol
CID 131750845
(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol
CID 90671321

Frequently Asked Questions

What is the IUPAC name of 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol?
The IUPAC name of 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol (CID 143698506) is 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol.
What is the SMILES notation for 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol?
The canonical SMILES for 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol is COc1cc2c(c(OC)c1OC)-c1cc(O)c(O)c(O)c1COC2.
What is the InChIKey of 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol?
The InChIKey is QOBIUNVCKZZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-21-12-4-8-6-24-7-10-9(5-11(18)15(20)14(10)19)13(8)17(23-3)16(12)22-2/h4-5,18-20H,6-7H2,1-3H3.
What are the key properties of 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol?
9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol has a molecular weight of 334.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol is sourced from PubChem (CID 143698506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).