1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one

C32H28O9 — CID 162990870

IUPAC1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one
SMILESCOc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5)c2c1)C[C@@](C)(O)CC3=O
InChIInChI=1S/C32H28O9/c1-13-5-14-7-15-8-22(41-4)28(30(37)24(15)29(36)23(14)19(33)6-13)25-17-9-16(40-3)10-20(34)26(17)31(38)27-18(25)11-32(2,39)12-21(27)35/h5-6,8-10,33-34,37-39H,7,11-12H2,1-4H3/t32-/m1/s1
InChIKeyPBRWKDURCHPDEL-JGCGQSQUSA-N
MW556.57 g/mol
LogP4.67
Rot. Bonds3

About 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one

1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one (PubChem CID 162990870) has the molecular formula C32H28O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one
PubChem CID162990870
Molecular FormulaC32H28O9
Molecular Weight556.57 g/mol
Exact Mass556.17
IUPAC Name1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one
SMILESCOc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5)c2c1)C[C@@](C)(O)CC3=O
InChIInChI=1S/C32H28O9/c1-13-5-14-7-15-8-22(41-4)28(30(37)24(15)29(36)23(14)19(33)6-13)25-17-9-16(40-3)10-20(34)26(17)31(38)27-18(25)11-32(2,39)12-21(27)35/h5-6,8-10,33-34,37-39H,7,11-12H2,1-4H3/t32-/m1/s1
InChIKeyPBRWKDURCHPDEL-JGCGQSQUSA-N
XLogP4.67
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one with MolForge

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Related Compounds

1,8-dihydroxy-3-methoxy-6-methyl-2-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)anthracene-9,10-dione
CID 102318018
1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione
CID 10579469
1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione
CID 162959174
5,10-dihydroxy-2-methoxy-7-methyl-9-[(6S)-1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]anthracene-1,4-dione
CID 154497273
10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
CID 163026975
7,10-dihydroxy-5-methoxy-2-methyl-9-(2,7,10-trihydroxy-4-methoxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl)anthracene-1,4-dione
CID 14355110
1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
CID 155490509
3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
CID 14605232
3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone
CID 162984155
(13R,23S)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione
CID 100998241
(10R)-10-(1,8-dihydroxy-6-methyl-9-oxo-10H-anthracen-2-yl)-1,8,10-trihydroxy-3-methylanthracen-9-one
CID 163004894
(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
CID 162881070

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one (CID 162990870) is 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one is COc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5)c2c1)C[C@@](C)(O)CC3=O.
What is the InChIKey of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one?
The InChIKey is PBRWKDURCHPDEL-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H28O9/c1-13-5-14-7-15-8-22(41-4)28(30(37)24(15)29(36)23(14)19(33)6-13)25-17-9-16(40-3)10-20(34)26(17)31(38)27-18(25)11-32(2,39)12-21(27)35/h5-6,8-10,33-34,37-39H,7,11-12H2,1-4H3/t32-/m1/s1.
What are the key properties of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one?
1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one has a molecular weight of 556.57 g/mol, XLogP of 4.67, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one is sourced from PubChem (CID 162990870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).