(3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

C24H26O5 — CID 46219067

About (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

(3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (PubChem CID 46219067) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.

Molecular Properties

• Compound Name: (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
• PubChem CID: 46219067
• Molecular Formula: C24H26O5
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.18
• IUPAC Name: (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
• SMILES: COc1ccc(CCCO[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1
• InChI: InChI=1S/C24H26O5/c1-24(2)22(27-12-4-5-16-6-9-19(26-3)10-7-16)14-18-13-17-8-11-23(25)28-20(17)15-21(18)29-24/h6-11,13,15,22H,4-5,12,14H2,1-3H3/t22-/m0/s1
• InChIKey: CPOSUMCBQDZJKZ-QFIPXVFZSA-N
• XLogP: 4.53
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

The IUPAC name of (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (CID 46219067) is (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.

What is the SMILES notation for (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

The canonical SMILES for (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one is COc1ccc(CCCO[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1.

What is the InChIKey of (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

The InChIKey is CPOSUMCBQDZJKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26O5/c1-24(2)22(27-12-4-5-16-6-9-19(26-3)10-7-16)14-18-13-17-8-11-23(25)28-20(17)15-21(18)29-24/h6-11,13,15,22H,4-5,12,14H2,1-3H3/t22-/m0/s1.

What are the key properties of (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

(3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one has a molecular weight of 394.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 46219067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).