1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde

C19H20O6 — CID 46838923

IUPAC1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde
SMILESCOc1ccc2c(c1)C(C=O)OCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C19H20O6/c1-21-12-5-6-13-14(8-12)16(9-20)25-10-11-7-15(22-2)18(23-3)19(24-4)17(11)13/h5-9,16H,10H2,1-4H3
InChIKeyQKGWNSRKXBQBTG-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.16
Rot. Bonds5

About 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde

1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde (PubChem CID 46838923) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde.

Molecular Properties

Compound Name1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde
PubChem CID46838923
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde
SMILESCOc1ccc2c(c1)C(C=O)OCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C19H20O6/c1-21-12-5-6-13-14(8-12)16(9-20)25-10-11-7-15(22-2)18(23-3)19(24-4)17(11)13/h5-9,16H,10H2,1-4H3
InChIKeyQKGWNSRKXBQBTG-UHFFFAOYSA-N
XLogP3.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(8R)-5,13,14,15-tetramethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-ol
CID 24754568
5,13,14,15-tetramethoxy-N,N-dimethyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-amine
CID 632120
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
CID 5203914
1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol
CID 24960169
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one
CID 11677202
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
CID 12040052
CID 59843659
CID 59843659
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol
CID 143698506
2,4,7-trimethoxy-9,10-dihydrophenanthren-3-ol
CID 24762424
2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate
CID 57363317
N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
CID 58658590

Frequently Asked Questions

What is the IUPAC name of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde?
The IUPAC name of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde (CID 46838923) is 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde.
What is the SMILES notation for 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde?
The canonical SMILES for 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde is COc1ccc2c(c1)C(C=O)OCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde?
The InChIKey is QKGWNSRKXBQBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-21-12-5-6-13-14(8-12)16(9-20)25-10-11-7-15(22-2)18(23-3)19(24-4)17(11)13/h5-9,16H,10H2,1-4H3.
What are the key properties of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde?
1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde has a molecular weight of 344.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde is sourced from PubChem (CID 46838923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).