(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

C20H20O6 — CID 42608049

IUPAC(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCC1(C)CCc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1
InChIInChI=1S/C20H20O6/c1-20(2)6-5-12-17(26-20)9-15(24)18-14(23)8-16(25-19(12)18)11-4-3-10(21)7-13(11)22/h3-4,7,9,16,21-22,24H,5-6,8H2,1-2H3/t16-/m0/s1
InChIKeyACVUCXHKACKHFE-INIZCTEOSA-N
MW356.37 g/mol
LogP3.61
Rot. Bonds1

About (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (PubChem CID 42608049) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID42608049
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCC1(C)CCc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1
InChIInChI=1S/C20H20O6/c1-20(2)6-5-12-17(26-20)9-15(24)18-14(23)8-16(25-19(12)18)11-4-3-10(21)7-13(11)22/h3-4,7,9,16,21-22,24H,5-6,8H2,1-2H3/t16-/m0/s1
InChIKeyACVUCXHKACKHFE-INIZCTEOSA-N
XLogP3.61
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The IUPAC name of (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (CID 42608049) is (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is CC1(C)CCc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1.
What is the InChIKey of (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The InChIKey is ACVUCXHKACKHFE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20O6/c1-20(2)6-5-12-17(26-20)9-15(24)18-14(23)8-16(25-19(12)18)11-4-3-10(21)7-13(11)22/h3-4,7,9,16,21-22,24H,5-6,8H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one has a molecular weight of 356.37 g/mol, XLogP of 3.61, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 42608049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).