[(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate

C24H26O7 — CID 163044114

IUPAC[(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C
InChIInChI=1S/C24H26O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-12,21-22H,1-6H3/t21-,22-/m1/s1
InChIKeyXAQHSTCVGOTLHK-FGZHOGPDSA-N
MW426.47 g/mol
LogP4.39
Rot. Bonds5

About [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate

[(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate (PubChem CID 163044114) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate
PubChem CID163044114
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name[(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C
InChIInChI=1S/C24H26O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-12,21-22H,1-6H3/t21-,22-/m1/s1
InChIKeyXAQHSTCVGOTLHK-FGZHOGPDSA-N
XLogP4.39
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(9R)-8-[2-(2-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
CID 164512110
[(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate
CID 163015602
[(8R,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate
CID 163004183
2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
CID 58488745
[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] propanoate
CID 131753064
methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
CID 143979914
2-[(8S,9R)-9-(4-methylpiperazin-1-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate
CID 175647435
2-(9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate
CID 131835378
2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate
CID 23899988
[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)-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)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate
CID 162971142

Frequently Asked Questions

What is the IUPAC name of [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate?
The IUPAC name of [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate (CID 163044114) is [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C.
What is the InChIKey of [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate?
The InChIKey is XAQHSTCVGOTLHK-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H26O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-12,21-22H,1-6H3/t21-,22-/m1/s1.
What are the key properties of [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate?
[(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163044114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).