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

C42H42O8 — CID 73321763

IUPAC10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
SMILESCOc1cc2c(c(O)c1C=CC(C)C)C(=O)c1c(O)cc(C)cc1C2C1c2cc(C)cc(O)c2C(=O)c2c1cc(OC)c(C=CC(C)C)c2O
InChIInChI=1S/C42H42O8/c1-19(2)9-11-23-31(49-7)17-27-33(25-13-21(5)15-29(43)35(25)41(47)37(27)39(23)45)34-26-14-22(6)16-30(44)36(26)42(48)38-28(34)18-32(50-8)24(40(38)46)12-10-20(3)4/h9-20,33-34,43-46H,1-8H3
InChIKeyPOFNOQGDXLTAQC-UHFFFAOYSA-N
MW674.79 g/mol
LogP8.53
Rot. Bonds7

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

10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one (PubChem CID 73321763) has the molecular formula C42H42O8 and a molecular weight of 674.79 g/mol. Its IUPAC name is 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one.

Molecular Properties

Compound Name10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
PubChem CID73321763
Molecular FormulaC42H42O8
Molecular Weight674.79 g/mol
Exact Mass674.29
IUPAC Name10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
SMILESCOc1cc2c(c(O)c1C=CC(C)C)C(=O)c1c(O)cc(C)cc1C2C1c2cc(C)cc(O)c2C(=O)c2c1cc(OC)c(C=CC(C)C)c2O
InChIInChI=1S/C42H42O8/c1-19(2)9-11-23-31(49-7)17-27-33(25-13-21(5)15-29(43)35(25)41(47)37(27)39(23)45)34-26-14-22(6)16-30(44)36(26)42(48)38-28(34)18-32(50-8)24(40(38)46)12-10-20(3)4/h9-20,33-34,43-46H,1-8H3
InChIKeyPOFNOQGDXLTAQC-UHFFFAOYSA-N
XLogP8.53
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
CID 155490509
(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
(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
(10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one
CID 164617622
(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 132989105
(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one
CID 166634380
10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one
CID 162871582
10-[4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 74323877
10-[2-(3,7-dimethylocta-2,6-dienoxy)-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163008567
(10S)-10-[(9S)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163025924
(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one
CID 163067764

Frequently Asked Questions

What is the IUPAC name of 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
The IUPAC name of 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one (CID 73321763) is 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one.
What is the SMILES notation for 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
The canonical SMILES for 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one is COc1cc2c(c(O)c1C=CC(C)C)C(=O)c1c(O)cc(C)cc1C2C1c2cc(C)cc(O)c2C(=O)c2c1cc(OC)c(C=CC(C)C)c2O.
What is the InChIKey of 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
The InChIKey is POFNOQGDXLTAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O8/c1-19(2)9-11-23-31(49-7)17-27-33(25-13-21(5)15-29(43)35(25)41(47)37(27)39(23)45)34-26-14-22(6)16-30(44)36(26)42(48)38-28(34)18-32(50-8)24(40(38)46)12-10-20(3)4/h9-20,33-34,43-46H,1-8H3.
What are the key properties of 10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one has a molecular weight of 674.79 g/mol, XLogP of 8.53, 7 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-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one is sourced from PubChem (CID 73321763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).