[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

C21H22O8 — CID 162952553

IUPAC[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10-,17-,18-,21+/m1/s1
InChIKeyJATBXVRRSYYPIL-SKGAYRHUSA-N
MW402.40 g/mol
LogP2.66
Rot. Bonds3

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

[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162952553) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID162952553
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10-,17-,18-,21+/m1/s1
InChIKeyJATBXVRRSYYPIL-SKGAYRHUSA-N
XLogP2.66
TPSA104.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162952554
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162952552
[(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-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
CID 154831639
[(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
[(9R,10S)-8,8-dimethyl-2-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 11758601
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
CID 10022049
(9R,10R)-9,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 59973745
[(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
[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 71436985

Frequently Asked Questions

What is the IUPAC name of [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (CID 162952553) is [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C.
What is the InChIKey of [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is JATBXVRRSYYPIL-SKGAYRHUSA-N. The full InChI is InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10-,17-,18-,21+/m1/s1.
What are the key properties of [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162952553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).