[(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate

C18H20O10 — CID 10905338

About [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate

[(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate (PubChem CID 10905338) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate
• PubChem CID: 10905338
• Molecular Formula: C18H20O10
• Molecular Weight: 396.35 g/mol
• Exact Mass: 396.11
• IUPAC Name: [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2C(=CC[C@@H]3C(=O)OC(=O)[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H20O10/c1-7(19)24-6-12-16(26-9(3)21)15(25-8(2)20)11-5-4-10-13(14(11)27-12)18(23)28-17(10)22/h5,10,12-16H,4,6H2,1-3H3/t10-,12+,13-,14+,15+,16+/m0/s1
• InChIKey: CGTYVCMTZXRRDH-MRHCDFOMSA-N
• XLogP: -0.17
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.35
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate (CID 10905338) is [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2C(=CC[C@@H]3C(=O)OC(=O)[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate?

The InChIKey is CGTYVCMTZXRRDH-MRHCDFOMSA-N. The full InChI is InChI=1S/C18H20O10/c1-7(19)24-6-12-16(26-9(3)21)15(25-8(2)20)11-5-4-10-13(14(11)27-12)18(23)28-17(10)22/h5,10,12-16H,4,6H2,1-3H3/t10-,12+,13-,14+,15+,16+/m0/s1.

What are the key properties of [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate?

[(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate has a molecular weight of 396.35 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate is sourced from PubChem (CID 10905338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).