(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

C20H18O5 — CID 139070877

IUPAC(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESCOc1ccc(O)c2c1C(=O)c1ccc3c(c1C2=O)[C@H](O)C[C@H](C)C3
InChIInChI=1S/C20H18O5/c1-9-7-10-3-4-11-16(15(10)13(22)8-9)20(24)17-12(21)5-6-14(25-2)18(17)19(11)23/h3-6,9,13,21-22H,7-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyCAEGIOZCLWNLAP-NOZJJQNGSA-N
MW338.36 g/mol
LogP2.79
Rot. Bonds1

About (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (PubChem CID 139070877) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
PubChem CID139070877
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESCOc1ccc(O)c2c1C(=O)c1ccc3c(c1C2=O)[C@H](O)C[C@H](C)C3
InChIInChI=1S/C20H18O5/c1-9-7-10-3-4-11-16(15(10)13(22)8-9)20(24)17-12(21)5-6-14(25-2)18(17)19(11)23/h3-6,9,13,21-22H,7-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyCAEGIOZCLWNLAP-NOZJJQNGSA-N
XLogP2.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 102430460
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
CID 11089416
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
6,8,10,11-tetrahydroxy-1-methoxy-12-methylidene-7,8,9,10-tetrahydrotetracen-5-one
CID 174344250
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938382
5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
CID 139659317
5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
CID 162987368
(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
CID 156543895
(7R,8S,13R)-3,8,13,19,26-pentahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 162958637
1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
CID 122206276

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The IUPAC name of (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (CID 139070877) is (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The canonical SMILES for (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is COc1ccc(O)c2c1C(=O)c1ccc3c(c1C2=O)[C@H](O)C[C@H](C)C3.
What is the InChIKey of (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The InChIKey is CAEGIOZCLWNLAP-NOZJJQNGSA-N. The full InChI is InChI=1S/C20H18O5/c1-9-7-10-3-4-11-16(15(10)13(22)8-9)20(24)17-12(21)5-6-14(25-2)18(17)19(11)23/h3-6,9,13,21-22H,7-8H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
(1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione has a molecular weight of 338.36 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 139070877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).