3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C21H29NO9 — CID 123132605

About 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 123132605) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

• Compound Name: 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• PubChem CID: 123132605
• Molecular Formula: C21H29NO9
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.18
• IUPAC Name: 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• SMILES: COc1c(O)c(CN2CCC(C)CC2)c2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O
• InChI: InChI=1S/C21H29NO9/c1-9-3-5-22(6-4-9)7-10-12-13(16(26)19(29-2)14(10)24)18-20(31-21(12)28)17(27)15(25)11(8-23)30-18/h9,11,15,17-18,20,23-27H,3-8H2,1-2H3
• InChIKey: ORUOEMXUBNEZRA-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

The IUPAC name of 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 123132605) is 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

What is the SMILES notation for 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

The canonical SMILES for 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2CCC(C)CC2)c2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O.

What is the InChIKey of 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

The InChIKey is ORUOEMXUBNEZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO9/c1-9-3-5-22(6-4-9)7-10-12-13(16(26)19(29-2)14(10)24)18-20(31-21(12)28)17(27)15(25)11(8-23)30-18/h9,11,15,17-18,20,23-27H,3-8H2,1-2H3.

What are the key properties of 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?

3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 439.46 g/mol, XLogP of 0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 123132605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).