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

C19H20O6 — CID 146675085

IUPAC(3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione
SMILESCC1=C[C@@H](O/C=C2/C(=O)O[C@H]3C4=C(C[C@@H]23)C(=O)CCC4(C)C)OC1=O
InChIInChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m0/s1
InChIKeyHZXNZCJZYALICU-ZHTYERRDSA-N
MW344.36 g/mol
LogP2.35
Rot. Bonds2

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

(3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione (PubChem CID 146675085) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione.

Molecular Properties

Compound Name(3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione
PubChem CID146675085
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione
SMILESCC1=C[C@@H](O/C=C2/C(=O)O[C@H]3C4=C(C[C@@H]23)C(=O)CCC4(C)C)OC1=O
InChIInChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m0/s1
InChIKeyHZXNZCJZYALICU-ZHTYERRDSA-N
XLogP2.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione?
The IUPAC name of (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione (CID 146675085) is (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione.
What is the SMILES notation for (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione?
The canonical SMILES for (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione is CC1=C[C@@H](O/C=C2/C(=O)O[C@H]3C4=C(C[C@@H]23)C(=O)CCC4(C)C)OC1=O.
What is the InChIKey of (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione?
The InChIKey is HZXNZCJZYALICU-ZHTYERRDSA-N. The full InChI is InChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m0/s1.
What are the key properties of (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione?
(3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione has a molecular weight of 344.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,8bR)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione is sourced from PubChem (CID 146675085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).