[(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate

C13H14O6 — CID 70457907

IUPAC[(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(O)CC2=C(C(=O)C=CC2=O)[C@H](O)C1
InChIInChI=1S/C13H14O6/c1-7(14)19-6-13(18)4-8-9(15)2-3-10(16)12(8)11(17)5-13/h2-3,11,17-18H,4-6H2,1H3/t11-,13+/m1/s1
InChIKeyPSEAKRQQDLEPAN-YPMHNXCESA-N
MW266.25 g/mol
LogP-0.56
Rot. Bonds2

About [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate

[(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate (PubChem CID 70457907) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate
PubChem CID70457907
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name[(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(O)CC2=C(C(=O)C=CC2=O)[C@H](O)C1
InChIInChI=1S/C13H14O6/c1-7(14)19-6-13(18)4-8-9(15)2-3-10(16)12(8)11(17)5-13/h2-3,11,17-18H,4-6H2,1H3/t11-,13+/m1/s1
InChIKeyPSEAKRQQDLEPAN-YPMHNXCESA-N
XLogP-0.56
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate?
The IUPAC name of [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate (CID 70457907) is [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate is CC(=O)OC[C@]1(O)CC2=C(C(=O)C=CC2=O)[C@H](O)C1.
What is the InChIKey of [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate?
The InChIKey is PSEAKRQQDLEPAN-YPMHNXCESA-N. The full InChI is InChI=1S/C13H14O6/c1-7(14)19-6-13(18)4-8-9(15)2-3-10(16)12(8)11(17)5-13/h2-3,11,17-18H,4-6H2,1H3/t11-,13+/m1/s1.
What are the key properties of [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate?
[(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate has a molecular weight of 266.25 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,4-dihydroxy-5,8-dioxo-3,4-dihydro-1H-naphthalen-2-yl]methyl acetate is sourced from PubChem (CID 70457907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).