2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione

C18H16O8 — CID 23451511

IUPAC2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
SMILESO=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@H](CO)CCO)c2O
InChIInChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m0/s1
InChIKeyZLIRCPWCWHTYNP-ZETCQYMHSA-N
MW360.32 g/mol
LogP0.74
Rot. Bonds4

About 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione

2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione (PubChem CID 23451511) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
PubChem CID23451511
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
SMILESO=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@H](CO)CCO)c2O
InChIInChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m0/s1
InChIKeyZLIRCPWCWHTYNP-ZETCQYMHSA-N
XLogP0.74
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione?
The IUPAC name of 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione (CID 23451511) is 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione is O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@H](CO)CCO)c2O.
What is the InChIKey of 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione?
The InChIKey is ZLIRCPWCWHTYNP-ZETCQYMHSA-N. The full InChI is InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m0/s1.
What are the key properties of 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione?
2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione has a molecular weight of 360.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione is sourced from PubChem (CID 23451511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).