(1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione

C19H22O5 — CID 7285325

IUPAC(1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C[C@@H](OC(C)(C)C)[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]2C1
InChIInChI=1S/C19H22O5/c1-9-7-10-14(13(8-9)24-19(2,3)4)18(23)16-12(21)6-5-11(20)15(16)17(10)22/h5-6,8,10,13-14,20-21H,7H2,1-4H3/t10-,13-,14+/m1/s1
InChIKeyKQBFSZVDTUWIAF-HONMWMINSA-N
MW330.38 g/mol
LogP3.24
Rot. Bonds1

About (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione

(1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione (PubChem CID 7285325) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name(1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione
PubChem CID7285325
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC1=C[C@@H](OC(C)(C)C)[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]2C1
InChIInChI=1S/C19H22O5/c1-9-7-10-14(13(8-9)24-19(2,3)4)18(23)16-12(21)6-5-11(20)15(16)17(10)22/h5-6,8,10,13-14,20-21H,7H2,1-4H3/t10-,13-,14+/m1/s1
InChIKeyKQBFSZVDTUWIAF-HONMWMINSA-N
XLogP3.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione (CID 7285325) is (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione is CC1=C[C@@H](OC(C)(C)C)[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]2C1.
What is the InChIKey of (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is KQBFSZVDTUWIAF-HONMWMINSA-N. The full InChI is InChI=1S/C19H22O5/c1-9-7-10-14(13(8-9)24-19(2,3)4)18(23)16-12(21)6-5-11(20)15(16)17(10)22/h5-6,8,10,13-14,20-21H,7H2,1-4H3/t10-,13-,14+/m1/s1.
What are the key properties of (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
(1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 330.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 7285325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).