carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate

C21H28O9 — CID 158293844

IUPACcarbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESCCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2C([C@H](CC)C(=O)OCC)C[C@]13O.O=C=O
InChIInChI=1S/C20H28O7.CO2/c1-4-12(16(21)25-5-2)13-11-19(24)15(17(22)26-6-3)18(23)27-20(19)10-8-7-9-14(13)20;2-1-3/h7-8,12-15,24H,4-6,9-11H2,1-3H3;/t12-,13?,14+,15?,19-,20+;/m0./s1
InChIKeyGLRDDIMSHKTLQH-URTJLQQOSA-N
MW424.45 g/mol
LogP1.18
Rot. Bonds6

About carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate

carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (PubChem CID 158293844) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
PubChem CID158293844
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Namecarbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESCCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2C([C@H](CC)C(=O)OCC)C[C@]13O.O=C=O
InChIInChI=1S/C20H28O7.CO2/c1-4-12(16(21)25-5-2)13-11-19(24)15(17(22)26-6-3)18(23)27-20(19)10-8-7-9-14(13)20;2-1-3/h7-8,12-15,24H,4-6,9-11H2,1-3H3;/t12-,13?,14+,15?,19-,20+;/m0./s1
InChIKeyGLRDDIMSHKTLQH-URTJLQQOSA-N
XLogP1.18
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate with MolForge

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Related Compounds

(1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one
CID 134148916
[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] (2S)-2-methylbutanoate
CID 162971408
[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] (2R)-2-methylbutanoate
CID 162971409
[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate
CID 162985420
Havellockate
CID 162882171
ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841567
(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
CID 166441325
Isogaliellalactone
CID 139586534
methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate
CID 162882172
methyl (1R,2R,4R,6R,7S)-4-hydroxy-2-methoxy-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 11043216
(1S,2R,3aS,6aS)-6a-hydroxy-2-(1-hydroxyoct-1-enyl)-1-[(E)-prop-1-enoxy]-1,3,3a,4,5,6-hexahydropentalene-2-carboxylic acid
CID 70567193

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The IUPAC name of carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (CID 158293844) is carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.
What is the SMILES notation for carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The canonical SMILES for carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is CCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2C([C@H](CC)C(=O)OCC)C[C@]13O.O=C=O.
What is the InChIKey of carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The InChIKey is GLRDDIMSHKTLQH-URTJLQQOSA-N. The full InChI is InChI=1S/C20H28O7.CO2/c1-4-12(16(21)25-5-2)13-11-19(24)15(17(22)26-6-3)18(23)27-20(19)10-8-7-9-14(13)20;2-1-3/h7-8,12-15,24H,4-6,9-11H2,1-3H3;/t12-,13?,14+,15?,19-,20+;/m0./s1.
What are the key properties of carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is sourced from PubChem (CID 158293844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).