[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate

C21H24O7 — CID 123365222

IUPAC[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate
SMILESCC(=O)O[C@H]1CCC(C)(C)C2=C1CC1C(=CO[C@H]3C=C(C)C(=O)O3)C(=O)O[C@H]21
InChIInChI=1S/C21H24O7/c1-10-7-16(27-19(10)23)25-9-14-12-8-13-15(26-11(2)22)5-6-21(3,4)17(13)18(12)28-20(14)24/h7,9,12,15-16,18H,5-6,8H2,1-4H3/t12?,15-,16+,18-/m0/s1
InChIKeyAOHYMVJOAOUQHB-QKABRSEGSA-N
MW388.42 g/mol
LogP2.71
Rot. Bonds3

About [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate

[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate (PubChem CID 123365222) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate
PubChem CID123365222
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate
SMILESCC(=O)O[C@H]1CCC(C)(C)C2=C1CC1C(=CO[C@H]3C=C(C)C(=O)O3)C(=O)O[C@H]21
InChIInChI=1S/C21H24O7/c1-10-7-16(27-19(10)23)25-9-14-12-8-13-15(26-11(2)22)5-6-21(3,4)17(13)18(12)28-20(14)24/h7,9,12,15-16,18H,5-6,8H2,1-4H3/t12?,15-,16+,18-/m0/s1
InChIKeyAOHYMVJOAOUQHB-QKABRSEGSA-N
XLogP2.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate with MolForge

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Related Compounds

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396
[(3E,3aS,8bS)-8,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 121382320
[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 24796587
(3E,3aS,4R,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 10545535
(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
CID 613722
(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one
CID 143118726
(3Z)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 70873306
(3E,3aR,8S,8bS)-8-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 10969114
(3Z)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 131752688
8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 5088907
(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 10900976
(3E,3aS,5R,8aS,8bR)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,5,6,7,8a,8b-hexahydroindeno[1,2-b]furan-2-one
CID 101036906

Frequently Asked Questions

What is the IUPAC name of [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate?
The IUPAC name of [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate (CID 123365222) is [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate.
What is the SMILES notation for [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate?
The canonical SMILES for [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate is CC(=O)O[C@H]1CCC(C)(C)C2=C1CC1C(=CO[C@H]3C=C(C)C(=O)O3)C(=O)O[C@H]21.
What is the InChIKey of [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate?
The InChIKey is AOHYMVJOAOUQHB-QKABRSEGSA-N. The full InChI is InChI=1S/C21H24O7/c1-10-7-16(27-19(10)23)25-9-14-12-8-13-15(26-11(2)22)5-6-21(3,4)17(13)18(12)28-20(14)24/h7,9,12,15-16,18H,5-6,8H2,1-4H3/t12?,15-,16+,18-/m0/s1.
What are the key properties of [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate?
[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate has a molecular weight of 388.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate is sourced from PubChem (CID 123365222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).