4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione

C17H18O8 — CID 162845562

IUPAC4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC(CC(C)O)CC3O
InChIInChI=1S/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-19,22-23H,3-4H2,1-2H3
InChIKeyZCGCJXOIYGMTSC-UHFFFAOYSA-N
MW350.32 g/mol
LogP0.96
Rot. Bonds3

About 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione

4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione (PubChem CID 162845562) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione.

Molecular Properties

Compound Name4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
PubChem CID162845562
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC(CC(C)O)CC3O
InChIInChI=1S/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-19,22-23H,3-4H2,1-2H3
InChIKeyZCGCJXOIYGMTSC-UHFFFAOYSA-N
XLogP0.96
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
CID 139589590
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914
(2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
CID 162917754
3,3',4',9',10-pentahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
CID 5358914
methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
CID 162964157
(1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl) acetate
CID 72501183
3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione
CID 122385835
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
3-hydroxy-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indole-5,8-dione
CID 11117948
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
CID 139586535
1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione
CID 85069859
7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione
CID 139587266

Frequently Asked Questions

What is the IUPAC name of 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione?
The IUPAC name of 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione (CID 162845562) is 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione.
What is the SMILES notation for 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione?
The canonical SMILES for 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione is COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC(CC(C)O)CC3O.
What is the InChIKey of 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione?
The InChIKey is ZCGCJXOIYGMTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-19,22-23H,3-4H2,1-2H3.
What are the key properties of 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione?
4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione has a molecular weight of 350.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione is sourced from PubChem (CID 162845562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).