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

C20H28O7 — CID 158293845

IUPACethyl (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
InChIInChI=1S/C20H28O7/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/h7-8,12-15,24H,4-6,9-11H2,1-3H3/t12-,13?,14+,15?,19-,20+/m0/s1
InChIKeyIPYMKZUZSMHKDJ-YDOFMODMSA-N
MW380.44 g/mol
LogP1.77
Rot. Bonds6

About 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

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 158293845) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 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 Nameethyl (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 CID158293845
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Nameethyl (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
InChIInChI=1S/C20H28O7/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/h7-8,12-15,24H,4-6,9-11H2,1-3H3/t12-,13?,14+,15?,19-,20+/m0/s1
InChIKeyIPYMKZUZSMHKDJ-YDOFMODMSA-N
XLogP1.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 158293845) is 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 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 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.
What is the InChIKey of 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 IPYMKZUZSMHKDJ-YDOFMODMSA-N. The full InChI is InChI=1S/C20H28O7/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/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 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?
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 380.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158293845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).