7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione

C17H14O7 — CID 170989098

IUPAC7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione
SMILESC[C@H](O)C(O)c1cc2c(cc1O)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C17H14O7/c1-6(18)15(22)10-4-8-9(5-12(10)20)16(23)11-2-7(19)3-13(21)14(11)17(8)24/h2-6,15,18-22H,1H3/t6-,15?/m0/s1
InChIKeyKIHWIBCJAITQKC-DJMHDKPGSA-N
MW330.29 g/mol
LogP0.99
Rot. Bonds2

About 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione

7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione (PubChem CID 170989098) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione
PubChem CID170989098
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione
SMILESC[C@H](O)C(O)c1cc2c(cc1O)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C17H14O7/c1-6(18)15(22)10-4-8-9(5-12(10)20)16(23)11-2-7(19)3-13(21)14(11)17(8)24/h2-6,15,18-22H,1H3/t6-,15?/m0/s1
InChIKeyKIHWIBCJAITQKC-DJMHDKPGSA-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'}

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Related Compounds

3-[(1S,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357215
3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357224
5,7-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 143619617
1,3-dihydroxy-6-methoxy-7-methylanthracene-9,10-dione
CID 162876842
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione
CID 162868479
1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
CID 162965748
3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate
CID 86289421
1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
CID 163112840
2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
CID 23451511
2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione
CID 134936509
(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
CID 11799167

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione?
The IUPAC name of 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione (CID 170989098) is 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione.
What is the SMILES notation for 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione?
The canonical SMILES for 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione is C[C@H](O)C(O)c1cc2c(cc1O)C(=O)c1cc(O)cc(O)c1C2=O.
What is the InChIKey of 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione?
The InChIKey is KIHWIBCJAITQKC-DJMHDKPGSA-N. The full InChI is InChI=1S/C17H14O7/c1-6(18)15(22)10-4-8-9(5-12(10)20)16(23)11-2-7(19)3-13(21)14(11)17(8)24/h2-6,15,18-22H,1H3/t6-,15?/m0/s1.
What are the key properties of 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione?
7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-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 7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione is sourced from PubChem (CID 170989098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).