(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate

C22H26O8 — CID 162809350

About (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate (PubChem CID 162809350) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate
• PubChem CID: 162809350
• Molecular Formula: C22H26O8
• Molecular Weight: 418.44 g/mol
• Exact Mass: 418.16
• IUPAC Name: (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(CCCO)OC1C)C3
• InChI: InChI=1S/C22H26O8/c1-11-8-14(24)18-16(27-11)10-15-13(19(18)25)9-17(21(3,4)30-15)28-20(26)22(6-5-7-23)12(2)29-22/h8,10,12,17,23,25H,5-7,9H2,1-4H3
• InChIKey: UPHQSZUUCNYAQI-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.44
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate?

The IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate (CID 162809350) is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate.

What is the SMILES notation for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate?

The canonical SMILES for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(CCCO)OC1C)C3.

What is the InChIKey of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate?

The InChIKey is UPHQSZUUCNYAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-11-8-14(24)18-16(27-11)10-15-13(19(18)25)9-17(21(3,4)30-15)28-20(26)22(6-5-7-23)12(2)29-22/h8,10,12,17,23,25H,5-7,9H2,1-4H3.

What are the key properties of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate?

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 162809350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).