(3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid

C22H28O6 — CID 162932865

IUPAC(3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid
SMILESCCC[C@H](CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@@H](C)[C@@H](C)C2=O
InChIInChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-19(26)17-18(25)11(2)12(3)27-20(17)14-8-9-22(4,5)28-21(14)16/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12+,13-/m1/s1
InChIKeyMXFUJXIOAUPXPT-FRRDWIJNSA-N
MW388.46 g/mol
LogP4.53
Rot. Bonds5

About (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid

(3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid (PubChem CID 162932865) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid
PubChem CID162932865
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid
SMILESCCC[C@H](CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@@H](C)[C@@H](C)C2=O
InChIInChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-19(26)17-18(25)11(2)12(3)27-20(17)14-8-9-22(4,5)28-21(14)16/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12+,13-/m1/s1
InChIKeyMXFUJXIOAUPXPT-FRRDWIJNSA-N
XLogP4.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid?
The IUPAC name of (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid (CID 162932865) is (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid.
What is the SMILES notation for (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid?
The canonical SMILES for (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid is CCC[C@H](CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@@H](C)[C@@H](C)C2=O.
What is the InChIKey of (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid?
The InChIKey is MXFUJXIOAUPXPT-FRRDWIJNSA-N. The full InChI is InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-19(26)17-18(25)11(2)12(3)27-20(17)14-8-9-22(4,5)28-21(14)16/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12+,13-/m1/s1.
What are the key properties of (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid?
(3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid has a molecular weight of 388.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid is sourced from PubChem (CID 162932865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).