6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one

C16H14O6 — CID 162883876

IUPAC6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one
SMILESC[C@@]1(O)CC(=O)c2c(O)cccc2[C@@H]1c1cc(O)cc(=O)o1
InChIInChI=1S/C16H14O6/c1-16(21)7-11(19)14-9(3-2-4-10(14)18)15(16)12-5-8(17)6-13(20)22-12/h2-6,15,17-18,21H,7H2,1H3/t15-,16-/m1/s1
InChIKeyKDELSZARKOCZAS-HZPDHXFCSA-N
MW302.28 g/mol
LogP1.52
Rot. Bonds1

About 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one

6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one (PubChem CID 162883876) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one
PubChem CID162883876
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one
SMILESC[C@@]1(O)CC(=O)c2c(O)cccc2[C@@H]1c1cc(O)cc(=O)o1
InChIInChI=1S/C16H14O6/c1-16(21)7-11(19)14-9(3-2-4-10(14)18)15(16)12-5-8(17)6-13(20)22-12/h2-6,15,17-18,21H,7H2,1H3/t15-,16-/m1/s1
InChIKeyKDELSZARKOCZAS-HZPDHXFCSA-N
XLogP1.52
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one with MolForge

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Related Compounds

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CID 56924151
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CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607
2,7-dihydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-methyl-3H-chromen-4-one
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3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
CID 135563709
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 155859116
4-hydroxy-6-(3-methylphenyl)pyran-2-one
CID 54690178
7,11b-dihydro-6H-indeno[2,1-c]chromene-4,6a,9-triol
CID 126663213
7-chloro-3,3-dimethyl-2H-inden-1-one
CID 131111050
3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
CID 163115761
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849
(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one
CID 124584192

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one (CID 162883876) is 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one is C[C@@]1(O)CC(=O)c2c(O)cccc2[C@@H]1c1cc(O)cc(=O)o1.
What is the InChIKey of 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one?
The InChIKey is KDELSZARKOCZAS-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H14O6/c1-16(21)7-11(19)14-9(3-2-4-10(14)18)15(16)12-5-8(17)6-13(20)22-12/h2-6,15,17-18,21H,7H2,1H3/t15-,16-/m1/s1.
What are the key properties of 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one?
6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one has a molecular weight of 302.28 g/mol, XLogP of 1.52, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2R)-2,5-dihydroxy-2-methyl-4-oxo-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 162883876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).