ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate

C20H18O9 — CID 14727691

IUPACethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
SMILESCCOC(=O)c1c(C)c2c(c(CO)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIInChI=1S/C20H18O9/c1-4-27-19(25)14-9(3)16-18(11(7-22)15(14)24)29-20(26)13-8(2)5-12(23)10(6-21)17(13)28-16/h5-6,22-24H,4,7H2,1-3H3
InChIKeyLGLVGQMHNYZNRY-UHFFFAOYSA-N
MW402.36 g/mol
LogP2.52
Rot. Bonds4

About ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate

ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate (PubChem CID 14727691) has the molecular formula C20H18O9 and a molecular weight of 402.36 g/mol. Its IUPAC name is ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
PubChem CID14727691
Molecular FormulaC20H18O9
Molecular Weight402.36 g/mol
Exact Mass402.10
IUPAC Nameethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
SMILESCCOC(=O)c1c(C)c2c(c(CO)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIInChI=1S/C20H18O9/c1-4-27-19(25)14-9(3)16-18(11(7-22)15(14)24)29-20(26)13-8(2)5-12(23)10(6-21)17(13)28-16/h5-6,22-24H,4,7H2,1-3H3
InChIKeyLGLVGQMHNYZNRY-UHFFFAOYSA-N
XLogP2.52
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate with MolForge

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Related Compounds

10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 156582344
4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 59402400
(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid
CID 100950189
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 142792751
(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823
10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
CID 139590087
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 6-methoxy-4-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 23241620
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310

Frequently Asked Questions

What is the IUPAC name of ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
The IUPAC name of ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate (CID 14727691) is ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate.
What is the SMILES notation for ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
The canonical SMILES for ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate is CCOC(=O)c1c(C)c2c(c(CO)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2.
What is the InChIKey of ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
The InChIKey is LGLVGQMHNYZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O9/c1-4-27-19(25)14-9(3)16-18(11(7-22)15(14)24)29-20(26)13-8(2)5-12(23)10(6-21)17(13)28-16/h5-6,22-24H,4,7H2,1-3H3.
What are the key properties of ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate is sourced from PubChem (CID 14727691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).