[(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate

C19H22O6 — CID 162978729

IUPAC[(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O
InChIInChI=1S/C19H22O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h6-10,16-17,21H,5H2,1-4H3/t10-,16-,17+/m0/s1
InChIKeyTWKADGWDAZRLNV-PZDALLCQSA-N
MW346.38 g/mol
LogP2.96
Rot. Bonds3

About [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate

[(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate (PubChem CID 162978729) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate
PubChem CID162978729
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O
InChIInChI=1S/C19H22O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h6-10,16-17,21H,5H2,1-4H3/t10-,16-,17+/m0/s1
InChIKeyTWKADGWDAZRLNV-PZDALLCQSA-N
XLogP2.96
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate
CID 93473961
10-[2-(diethylamino)ethoxy]-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 23621215
[(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate
CID 10342527
(9R,10R)-9,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 59973745
[(9R,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
CID 1119130
[8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
CID 154831639
[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
CID 38347612
[(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate
CID 162971142
[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
CID 1032882
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
CID 10022049
(10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) decanoate
CID 73072231
[(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 162923280

Frequently Asked Questions

What is the IUPAC name of [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate (CID 162978729) is [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O.
What is the InChIKey of [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate?
The InChIKey is TWKADGWDAZRLNV-PZDALLCQSA-N. The full InChI is InChI=1S/C19H22O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h6-10,16-17,21H,5H2,1-4H3/t10-,16-,17+/m0/s1.
What are the key properties of [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate?
[(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate has a molecular weight of 346.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 162978729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).