(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid

C15H14O7 — CID 163409654

IUPAC(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid
SMILESCC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3c(O)c2C[C@@H]1O
InChIInChI=1S/C15H14O7/c1-15(2)11(17)3-6-8(22-15)5-9-12(13(6)18)7(16)4-10(21-9)14(19)20/h4-5,11,17-18H,3H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyXQDLKNYMTJTMNI-NSHDSACASA-N
MW306.27 g/mol
LogP1.27
Rot. Bonds1

About (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid

(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid (PubChem CID 163409654) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid
PubChem CID163409654
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid
SMILESCC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3c(O)c2C[C@@H]1O
InChIInChI=1S/C15H14O7/c1-15(2)11(17)3-6-8(22-15)5-9-12(13(6)18)7(16)4-10(21-9)14(19)20/h4-5,11,17-18H,3H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyXQDLKNYMTJTMNI-NSHDSACASA-N
XLogP1.27
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
CID 5315865
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate
CID 44660831
7-(2,4-dihydroxyphenyl)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 632833
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
5,6-dihydroxy-4-oxochromene-2-carboxylic acid
CID 18546047
(3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 70688523
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate
CID 162809350
[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162856261
7-(dimethylamino)-5-hydroxy-4-oxochromene-2-carboxylic acid
CID 118727361
[5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate
CID 162793989
2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 163054120
(3S)-3,5-dihydroxy-7-(7-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 162897017

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid?
The IUPAC name of (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid (CID 163409654) is (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid.
What is the SMILES notation for (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid?
The canonical SMILES for (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid is CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3c(O)c2C[C@@H]1O.
What is the InChIKey of (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid?
The InChIKey is XQDLKNYMTJTMNI-NSHDSACASA-N. The full InChI is InChI=1S/C15H14O7/c1-15(2)11(17)3-6-8(22-15)5-9-12(13(6)18)7(16)4-10(21-9)14(19)20/h4-5,11,17-18H,3H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid?
(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid is sourced from PubChem (CID 163409654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).