[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

C24H26O8 — CID 162938486

IUPAC[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESCC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)[C@]2(C)O[C@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C24H26O8/c1-7-12(2)21(26)30-20-19(29-22(27)24(6)13(3)31-24)15-10-14-8-9-18(25)28-16(14)11-17(15)32-23(20,4)5/h7-11,13,19-20H,1-6H3/t13-,19-,20-,24+/m0/s1
InChIKeySHZIIRHXBSCNRY-SWFLFHOGSA-N
MW442.46 g/mol
LogP3.60
Rot. Bonds4

About [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162938486) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID162938486
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESCC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)[C@]2(C)O[C@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C24H26O8/c1-7-12(2)21(26)30-20-19(29-22(27)24(6)13(3)31-24)15-10-14-8-9-18(25)28-16(14)11-17(15)32-23(20,4)5/h7-11,13,19-20H,1-6H3/t13-,19-,20-,24+/m0/s1
InChIKeySHZIIRHXBSCNRY-SWFLFHOGSA-N
XLogP3.60
TPSA104.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 78385435
[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,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
[(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
[(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
[(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
[(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 162923280
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
[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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (CID 162938486) is [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)[C@]2(C)O[C@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C.
What is the InChIKey of [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is SHZIIRHXBSCNRY-SWFLFHOGSA-N. The full InChI is InChI=1S/C24H26O8/c1-7-12(2)21(26)30-20-19(29-22(27)24(6)13(3)31-24)15-10-14-8-9-18(25)28-16(14)11-17(15)32-23(20,4)5/h7-11,13,19-20H,1-6H3/t13-,19-,20-,24+/m0/s1.
What are the key properties of [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162938486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).