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

C26H32N2O10 — CID 71753852

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

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 71753852) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

• Compound Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• PubChem CID: 71753852
• Molecular Formula: C26H32N2O10
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.21
• IUPAC Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• SMILES: COc1ccccc1N1CCN(Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1
• InChI: InChI=1S/C26H32N2O10/c1-35-15-6-4-3-5-14(15)28-9-7-27(8-10-28)11-13-17-18(21(32)24(36-2)19(13)30)23-25(38-26(17)34)22(33)20(31)16(12-29)37-23/h3-6,16,20,22-23,25,29-33H,7-12H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
• InChIKey: JFEOPCFRJBQWAI-HETCPIBUSA-N
• XLogP: 0.13
• TPSA: 161.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 71753852) is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

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

The canonical SMILES for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1ccccc1N1CCN(Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1.

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

The InChIKey is JFEOPCFRJBQWAI-HETCPIBUSA-N. The full InChI is InChI=1S/C26H32N2O10/c1-35-15-6-4-3-5-14(15)28-9-7-27(8-10-28)11-13-17-18(21(32)24(36-2)19(13)30)23-25(38-26(17)34)22(33)20(31)16(12-29)37-23/h3-6,16,20,22-23,25,29-33H,7-12H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1.

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

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 532.55 g/mol, XLogP of 0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 71753852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).