10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one

C30H22O8 — CID 162871582

IUPAC10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one
SMILESCOc1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(OC)cc31)c1cccc(O)c1C2=O
InChIInChI=1S/C30H22O8/c1-37-13-9-17-23(15-5-3-7-19(31)25(15)29(35)27(17)21(33)11-13)24-16-6-4-8-20(32)26(16)30(36)28-18(24)10-14(38-2)12-22(28)34/h3-12,23-24,31-34H,1-2H3
InChIKeyMVLNIIUPKRMFNV-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.58
Rot. Bonds3

About 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one

10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one (PubChem CID 162871582) has the molecular formula C30H22O8 and a molecular weight of 510.50 g/mol. Its IUPAC name is 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one.

Molecular Properties

Compound Name10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one
PubChem CID162871582
Molecular FormulaC30H22O8
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one
SMILESCOc1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(OC)cc31)c1cccc(O)c1C2=O
InChIInChI=1S/C30H22O8/c1-37-13-9-17-23(15-5-3-7-19(31)25(15)29(35)27(17)21(33)11-13)24-16-6-4-8-20(32)26(16)30(36)28-18(24)10-14(38-2)12-22(28)34/h3-12,23-24,31-34H,1-2H3
InChIKeyMVLNIIUPKRMFNV-UHFFFAOYSA-N
XLogP4.58
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one
CID 162887105
(10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25157563
(10S)-10-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25256851
2-methoxy-9,10-dihydrophenanthrene-4,5-diol
CID 11506999
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1-hydroxy-3-(hydroxymethyl)-8-methoxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 162818534
[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
CID 59502109
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
[(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
CID 70847112
2-(2,3-dimethoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 85087212
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079

Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one?
The IUPAC name of 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one (CID 162871582) is 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one.
What is the SMILES notation for 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one?
The canonical SMILES for 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one is COc1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(OC)cc31)c1cccc(O)c1C2=O.
What is the InChIKey of 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one?
The InChIKey is MVLNIIUPKRMFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O8/c1-37-13-9-17-23(15-5-3-7-19(31)25(15)29(35)27(17)21(33)11-13)24-16-6-4-8-20(32)26(16)30(36)28-18(24)10-14(38-2)12-22(28)34/h3-12,23-24,31-34H,1-2H3.
What are the key properties of 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one?
10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one has a molecular weight of 510.50 g/mol, XLogP of 4.58, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one is sourced from PubChem (CID 162871582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).