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

C24H28O7 — CID 163004183

IUPAC[(8R,9R)-8-[2-(3-methylbutanoyloxy)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)CC(C)C
InChIInChI=1S/C24H28O7/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/h7-11,13,21-22H,12H2,1-6H3/t21-,22-/m1/s1
InChIKeyHQKAYCHMYMSSEQ-FGZHOGPDSA-N
MW428.48 g/mol
LogP4.47
Rot. Bonds6

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

[(8R,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate (PubChem CID 163004183) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(8R,9R)-8-[2-(3-methylbutanoyloxy)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-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate
PubChem CID163004183
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name[(8R,9R)-8-[2-(3-methylbutanoyloxy)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)CC(C)C
InChIInChI=1S/C24H28O7/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/h7-11,13,21-22H,12H2,1-6H3/t21-,22-/m1/s1
InChIKeyHQKAYCHMYMSSEQ-FGZHOGPDSA-N
XLogP4.47
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of [(8R,9R)-8-[2-(3-methylbutanoyloxy)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-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate (CID 163004183) is [(8R,9R)-8-[2-(3-methylbutanoyloxy)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-methylbutanoyloxy)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-methylbutanoyloxy)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)CC(C)C.
What is the InChIKey of [(8R,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate?
The InChIKey is HQKAYCHMYMSSEQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H28O7/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/h7-11,13,21-22H,12H2,1-6H3/t21-,22-/m1/s1.
What are the key properties of [(8R,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate?
[(8R,9R)-8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate has a molecular weight of 428.48 g/mol, XLogP of 4.47, 6 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-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163004183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).