3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione

C17H14O7 — CID 38357224

IUPAC3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
SMILESC[C@H](O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C17H14O7/c1-6(18)15(22)7-2-9-13(11(20)3-7)17(24)14-10(16(9)23)4-8(19)5-12(14)21/h2-6,15,18-22H,1H3/t6-,15-/m0/s1
InChIKeyBMKQPAJRQUUYGC-XHLQUELWSA-N
MW330.29 g/mol
LogP0.99
Rot. Bonds2

About 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione

3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione (PubChem CID 38357224) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
PubChem CID38357224
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
SMILESC[C@H](O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C17H14O7/c1-6(18)15(22)7-2-9-13(11(20)3-7)17(24)14-10(16(9)23)4-8(19)5-12(14)21/h2-6,15,18-22H,1H3/t6-,15-/m0/s1
InChIKeyBMKQPAJRQUUYGC-XHLQUELWSA-N
XLogP0.99
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-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

Related Compounds

3-[(1S,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357215
7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione
CID 170989098
1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione
CID 162868479
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
CID 23451511
5,7-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 143619617
3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate
CID 86289421
1,3-dihydroxy-6-methoxy-7-methylanthracene-9,10-dione
CID 162876842
1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
CID 163112840
1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
CID 162965748
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione
CID 134936509

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione?
The IUPAC name of 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione (CID 38357224) is 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione is C[C@H](O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O.
What is the InChIKey of 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione?
The InChIKey is BMKQPAJRQUUYGC-XHLQUELWSA-N. The full InChI is InChI=1S/C17H14O7/c1-6(18)15(22)7-2-9-13(11(20)3-7)17(24)14-10(16(9)23)4-8(19)5-12(14)21/h2-6,15,18-22H,1H3/t6-,15-/m0/s1.
What are the key properties of 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione?
3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione has a molecular weight of 330.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione is sourced from PubChem (CID 38357224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).