(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione

C16H14Cl2O5 — CID 100994921

IUPAC(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
SMILESCO[C@H]1CC(=O)C[C@@]2(Cl)C(=O)c3c(O)cc(C)cc3C(=O)[C@@]12Cl
InChIInChI=1S/C16H14Cl2O5/c1-7-3-9-12(10(20)4-7)14(22)15(17)6-8(19)5-11(23-2)16(15,18)13(9)21/h3-4,11,20H,5-6H2,1-2H3/t11-,15+,16-/m0/s1
InChIKeyGUFYJEDLULLKRX-XZJROXQQSA-N
MW357.19 g/mol
LogP2.41
Rot. Bonds1

About (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione

(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione (PubChem CID 100994921) has the molecular formula C16H14Cl2O5 and a molecular weight of 357.19 g/mol. Its IUPAC name is (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione.

Molecular Properties

Compound Name(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
PubChem CID100994921
Molecular FormulaC16H14Cl2O5
Molecular Weight357.19 g/mol
Exact Mass356.02
IUPAC Name(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
SMILESCO[C@H]1CC(=O)C[C@@]2(Cl)C(=O)c3c(O)cc(C)cc3C(=O)[C@@]12Cl
InChIInChI=1S/C16H14Cl2O5/c1-7-3-9-12(10(20)4-7)14(22)15(17)6-8(19)5-11(23-2)16(15,18)13(9)21/h3-4,11,20H,5-6H2,1-2H3/t11-,15+,16-/m0/s1
InChIKeyGUFYJEDLULLKRX-XZJROXQQSA-N
XLogP2.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
CID 100994919
(4R,4aR,9aR)-4a,7-dichloro-5,8-dihydroxy-4-methoxy-1,3,4,9a-tetrahydroanthracene-2,9,10-trione
CID 23260534
(2E)-8-hydroxy-2-(8-hydroxy-4-methoxy-6-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-6-methylnaphthalen-1-one
CID 15082476
1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one
CID 10321835
(1R,2S,13R,14S,15S,16R,17S,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 11497570
(1R,2R,13R,14R,15S,16S,17R,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 98149943
4-hydroxy-8-methoxyspiro[2.5]octan-6-one
CID 90818811
(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone
CID 170990037
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162848371
methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
CID 75987927
1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione
CID 11338894

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The IUPAC name of (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione (CID 100994921) is (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione.
What is the SMILES notation for (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The canonical SMILES for (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione is CO[C@H]1CC(=O)C[C@@]2(Cl)C(=O)c3c(O)cc(C)cc3C(=O)[C@@]12Cl.
What is the InChIKey of (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The InChIKey is GUFYJEDLULLKRX-XZJROXQQSA-N. The full InChI is InChI=1S/C16H14Cl2O5/c1-7-3-9-12(10(20)4-7)14(22)15(17)6-8(19)5-11(23-2)16(15,18)13(9)21/h3-4,11,20H,5-6H2,1-2H3/t11-,15+,16-/m0/s1.
What are the key properties of (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione has a molecular weight of 357.19 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione is sourced from PubChem (CID 100994921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).