13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde

C18H12O8 — CID 118343578

IUPAC13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
SMILESCc1ccc(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O
InChIInChI=1S/C18H12O8/c1-6-3-4-8(5-19)14-9(6)16(21)25-13-7(2)12(20)10-11(15(13)24-14)18(23)26-17(10)22/h3-5,18,20,23H,1-2H3
InChIKeyDFYGRMNBGXGWGE-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.31
Rot. Bonds1

About 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde

13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde (PubChem CID 118343578) has the molecular formula C18H12O8 and a molecular weight of 356.29 g/mol. Its IUPAC name is 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
PubChem CID118343578
Molecular FormulaC18H12O8
Molecular Weight356.29 g/mol
Exact Mass356.05
IUPAC Name13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
SMILESCc1ccc(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O
InChIInChI=1S/C18H12O8/c1-6-3-4-8(5-19)14-9(6)16(21)25-13-7(2)12(20)10-11(15(13)24-14)18(23)26-17(10)22/h3-5,18,20,23H,1-2H3
InChIKeyDFYGRMNBGXGWGE-UHFFFAOYSA-N
XLogP2.31
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde with MolForge

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Related Compounds

(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
CID 162941230
10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
CID 87336971
(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
(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-4-methyl-2-(4-methylphenyl)benzaldehyde
CID 59582482
(4R)-4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 101415408
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
bromomethane;5,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione
CID 131720578
4-hydroxy-5-methylnaphthalene-1-carbaldehyde
CID 14986452
(3S)-4-ethenyl-7-methyl-3-(2-methylprop-2-enyl)-3H-2-benzofuran-1-one
CID 134856892
(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde
CID 162927047
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823

Frequently Asked Questions

What is the IUPAC name of 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde?
The IUPAC name of 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde (CID 118343578) is 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde.
What is the SMILES notation for 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde?
The canonical SMILES for 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde is Cc1ccc(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O.
What is the InChIKey of 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde?
The InChIKey is DFYGRMNBGXGWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O8/c1-6-3-4-8(5-19)14-9(6)16(21)25-13-7(2)12(20)10-11(15(13)24-14)18(23)26-17(10)22/h3-5,18,20,23H,1-2H3.
What are the key properties of 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde?
13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde has a molecular weight of 356.29 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde is sourced from PubChem (CID 118343578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).