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

C23H30O6 — CID 102394027

IUPAC3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid
SMILESCCCCC(CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@@H](C)C2=O
InChIInChI=1S/C23H30O6/c1-6-7-8-14(11-16(24)25)17-20(27)18-19(26)12(2)13(3)28-21(18)15-9-10-23(4,5)29-22(15)17/h9-10,12-14,27H,6-8,11H2,1-5H3,(H,24,25)/t12-,13-,14?/m1/s1
InChIKeyUXMDQRKTSNQRJU-ZFXTZCCVSA-N
MW402.49 g/mol
LogP4.92
Rot. Bonds6

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

3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid (PubChem CID 102394027) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid.

Molecular Properties

Compound Name3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid
PubChem CID102394027
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid
SMILESCCCCC(CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@@H](C)C2=O
InChIInChI=1S/C23H30O6/c1-6-7-8-14(11-16(24)25)17-20(27)18-19(26)12(2)13(3)28-21(18)15-9-10-23(4,5)29-22(15)17/h9-10,12-14,27H,6-8,11H2,1-5H3,(H,24,25)/t12-,13-,14?/m1/s1
InChIKeyUXMDQRKTSNQRJU-ZFXTZCCVSA-N
XLogP4.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid?
The IUPAC name of 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid (CID 102394027) is 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid.
What is the SMILES notation for 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid?
The canonical SMILES for 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid is CCCCC(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 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid?
The InChIKey is UXMDQRKTSNQRJU-ZFXTZCCVSA-N. The full InChI is InChI=1S/C23H30O6/c1-6-7-8-14(11-16(24)25)17-20(27)18-19(26)12(2)13(3)28-21(18)15-9-10-23(4,5)29-22(15)17/h9-10,12-14,27H,6-8,11H2,1-5H3,(H,24,25)/t12-,13-,14?/m1/s1.
What are the key properties of 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid?
3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid has a molecular weight of 402.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid is sourced from PubChem (CID 102394027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).