1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione

C16H18O9 — CID 73112140

IUPAC1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
SMILESCOc1cc(O)cc2c1C(=O)C1(O)C(O)C(O)C(C)(O)CC1(O)C2=O
InChIInChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(17)4-8(25-2)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3
InChIKeyLCDOLKBYHYLJIC-UHFFFAOYSA-N
MW354.31 g/mol
LogP-1.88
Rot. Bonds1

About 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione

1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione (PubChem CID 73112140) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione.

Molecular Properties

Compound Name1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
PubChem CID73112140
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
SMILESCOc1cc(O)cc2c1C(=O)C1(O)C(O)C(O)C(C)(O)CC1(O)C2=O
InChIInChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(17)4-8(25-2)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3
InChIKeyLCDOLKBYHYLJIC-UHFFFAOYSA-N
XLogP-1.88
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 101342817
7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 163145670
(1R,2S,3S,4aS,9aR,10S)-9a-chloro-1,2,3,4a,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,10-tetrahydroanthracen-9-one
CID 122208488
3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163003889
3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 102147506
(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-5-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
CID 57332378
(10S,11S,12R,13R,14R)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 162932372
(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 139585152
(4S)-7,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 177405395
(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 7092811
(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 162912010

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The IUPAC name of 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione (CID 73112140) is 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione.
What is the SMILES notation for 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The canonical SMILES for 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione is COc1cc(O)cc2c1C(=O)C1(O)C(O)C(O)C(C)(O)CC1(O)C2=O.
What is the InChIKey of 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The InChIKey is LCDOLKBYHYLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(17)4-8(25-2)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3.
What are the key properties of 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione has a molecular weight of 354.31 g/mol, XLogP of -1.88, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione is sourced from PubChem (CID 73112140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).