(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one

C17H18O5 — CID 10756754

IUPAC(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCCC4)C[C@H]23)OC1=O
InChIInChI=1S/C17H18O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h6,8,12,14-15H,2-5,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1
InChIKeyOQUSBXUCJQNMQB-WJQMYRPNSA-N
MW302.33 g/mol
LogP2.53
Rot. Bonds2

About (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one

(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one (PubChem CID 10756754) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
PubChem CID10756754
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCCC4)C[C@H]23)OC1=O
InChIInChI=1S/C17H18O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h6,8,12,14-15H,2-5,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1
InChIKeyOQUSBXUCJQNMQB-WJQMYRPNSA-N
XLogP2.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
The IUPAC name of (3E,3aR,8bS)-3-[[(2R)-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 10756754) is (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one.
What is the SMILES notation for (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
The canonical SMILES for (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one is CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCCC4)C[C@H]23)OC1=O.
What is the InChIKey of (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
The InChIKey is OQUSBXUCJQNMQB-WJQMYRPNSA-N. The full InChI is InChI=1S/C17H18O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h6,8,12,14-15H,2-5,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1.
What are the key properties of (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one?
(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one has a molecular weight of 302.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one is sourced from PubChem (CID 10756754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).