2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid

C16H10O6 — CID 3266379

IUPAC2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
InChIKeyIKFRFGXQHSBCQM-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.50
Rot. Bonds2

About 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid

2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid (PubChem CID 3266379) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid
PubChem CID3266379
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
InChIKeyIKFRFGXQHSBCQM-UHFFFAOYSA-N
XLogP1.50
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chrysophanol
CID 10208
Emodin
CID 3220
Alizarin
CID 6293
Rhein
CID 10168
1,8-Dihydroxyanthraquinone
CID 2950
Shikonin
CID 479503
Plumbagin
CID 10205
Juglone
CID 3806
Anthralin
CID 2202
Diacerein
CID 26248
Quinizarin
CID 6688
Aloe emodin
CID 10207

Frequently Asked Questions

What is the IUPAC name of 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid?
The IUPAC name of 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid (CID 3266379) is 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid.
What is the SMILES notation for 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid?
The canonical SMILES for 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid is O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid?
The InChIKey is IKFRFGXQHSBCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19).
What are the key properties of 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid?
2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid has a molecular weight of 298.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid is sourced from PubChem (CID 3266379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).