2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one

C29H35NO7 — CID 163054120

About 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one

2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163054120) has the molecular formula C29H35NO7 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

• Compound Name: 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one
• PubChem CID: 163054120
• Molecular Formula: C29H35NO7
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one
• SMILES: COCCc1cc(CCC2(C)Oc3cc4oc(C5(O)CCCC5)cc(=O)c4c(O)c3CC2O)ccc1N
• InChI: InChI=1S/C29H35NO7/c1-28(11-7-17-5-6-20(30)18(13-17)8-12-35-2)24(32)14-19-22(37-28)16-23-26(27(19)33)21(31)15-25(36-23)29(34)9-3-4-10-29/h5-6,13,15-16,24,32-34H,3-4,7-12,14,30H2,1-2H3
• InChIKey: BWYPRODNYVBETG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

The IUPAC name of 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163054120) is 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one.

What is the SMILES notation for 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

The canonical SMILES for 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one is COCCc1cc(CCC2(C)Oc3cc4oc(C5(O)CCCC5)cc(=O)c4c(O)c3CC2O)ccc1N.

What is the InChIKey of 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

The InChIKey is BWYPRODNYVBETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO7/c1-28(11-7-17-5-6-20(30)18(13-17)8-12-35-2)24(32)14-19-22(37-28)16-23-26(27(19)33)21(31)15-25(36-23)29(34)9-3-4-10-29/h5-6,13,15-16,24,32-34H,3-4,7-12,14,30H2,1-2H3.

What are the key properties of 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 509.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-amino-3-(2-methoxyethyl)phenyl]ethyl]-3,5-dihydroxy-8-(1-hydroxycyclopentyl)-2-methyl-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163054120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).