(3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione

C19H20O7 — CID 71537873

IUPAC(3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC(=O)C4(C)C)[C@@H](O)[C@H]23)OC1=O
InChIInChI=1S/C19H20O7/c1-8-6-12(25-17(8)22)24-7-10-13-15(21)9-4-5-11(20)19(2,3)14(9)16(13)26-18(10)23/h6-7,12-13,15-16,21H,4-5H2,1-3H3/b10-7+/t12-,13+,15-,16+/m1/s1
InChIKeyCHKDOMXJQUEQLN-AORPGMBKSA-N
MW360.36 g/mol
LogP1.32
Rot. Bonds2

About (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione

(3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione (PubChem CID 71537873) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione.

Molecular Properties

Compound Name(3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione
PubChem CID71537873
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name(3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC(=O)C4(C)C)[C@@H](O)[C@H]23)OC1=O
InChIInChI=1S/C19H20O7/c1-8-6-12(25-17(8)22)24-7-10-13-15(21)9-4-5-11(20)19(2,3)14(9)16(13)26-18(10)23/h6-7,12-13,15-16,21H,4-5H2,1-3H3/b10-7+/t12-,13+,15-,16+/m1/s1
InChIKeyCHKDOMXJQUEQLN-AORPGMBKSA-N
XLogP1.32
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione?
The IUPAC name of (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione (CID 71537873) is (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione.
What is the SMILES notation for (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione?
The canonical SMILES for (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione is CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC(=O)C4(C)C)[C@@H](O)[C@H]23)OC1=O.
What is the InChIKey of (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione?
The InChIKey is CHKDOMXJQUEQLN-AORPGMBKSA-N. The full InChI is InChI=1S/C19H20O7/c1-8-6-12(25-17(8)22)24-7-10-13-15(21)9-4-5-11(20)19(2,3)14(9)16(13)26-18(10)23/h6-7,12-13,15-16,21H,4-5H2,1-3H3/b10-7+/t12-,13+,15-,16+/m1/s1.
What are the key properties of (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione?
(3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione has a molecular weight of 360.36 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,7-dione is sourced from PubChem (CID 71537873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).