1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione

C22H22O6 — CID 95931143

IUPAC1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(cc(C)c(CCC3(C)OCCO3)c1O)C2=O
InChIInChI=1S/C22H22O6/c1-12-11-15-18(20(24)13(12)7-8-22(2)27-9-10-28-22)21(25)17-14(19(15)23)5-4-6-16(17)26-3/h4-6,11,24H,7-10H2,1-3H3
InChIKeyVZVHOBHITLBHNB-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.18
Rot. Bonds4

About 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione

1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione (PubChem CID 95931143) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione
PubChem CID95931143
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(cc(C)c(CCC3(C)OCCO3)c1O)C2=O
InChIInChI=1S/C22H22O6/c1-12-11-15-18(20(24)13(12)7-8-22(2)27-9-10-28-22)21(25)17-14(19(15)23)5-4-6-16(17)26-3/h4-6,11,24H,7-10H2,1-3H3
InChIKeyVZVHOBHITLBHNB-UHFFFAOYSA-N
XLogP3.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
7-methoxy-2,2,5-trimethylnaphtho[3,2-g][1,3]benzodioxine-4,6,11-trione
CID 11057281
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
CID 122196300
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1,5-dimethoxyfluoren-9-one
CID 19594782

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione (CID 95931143) is 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione is COc1cccc2c1C(=O)c1c(cc(C)c(CCC3(C)OCCO3)c1O)C2=O.
What is the InChIKey of 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione?
The InChIKey is VZVHOBHITLBHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-12-11-15-18(20(24)13(12)7-8-22(2)27-9-10-28-22)21(25)17-14(19(15)23)5-4-6-16(17)26-3/h4-6,11,24H,7-10H2,1-3H3.
What are the key properties of 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione?
1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione has a molecular weight of 382.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione is sourced from PubChem (CID 95931143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).