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

C32H35ClN2O9 — CID 71754190

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

(2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 71754190) has the molecular formula C32H35ClN2O9 and a molecular weight of 627.09 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

• Compound Name: (2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• PubChem CID: 71754190
• Molecular Formula: C32H35ClN2O9
• Molecular Weight: 627.09 g/mol
• Exact Mass: 626.20
• IUPAC Name: (2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• SMILES: COc1c(O)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
• InChI: InChI=1S/C32H35ClN2O9/c1-42-30-25(37)20(22-23(27(30)39)29-31(44-32(22)41)28(40)26(38)21(16-36)43-29)15-34-11-13-35(14-12-34)24(17-5-3-2-4-6-17)18-7-9-19(33)10-8-18/h2-10,21,24,26,28-29,31,36-40H,11-16H2,1H3/t21-,24?,26-,28+,29+,31-/m1/s1
• InChIKey: KKTNUFPLDSDJOK-RVSYIOKSSA-N
• XLogP: 2.36
• TPSA: 152.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.09
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 71754190) is (2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

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

The canonical SMILES for (2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.

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

The InChIKey is KKTNUFPLDSDJOK-RVSYIOKSSA-N. The full InChI is InChI=1S/C32H35ClN2O9/c1-42-30-25(37)20(22-23(27(30)39)29-31(44-32(22)41)28(40)26(38)21(16-36)43-29)15-34-11-13-35(14-12-34)24(17-5-3-2-4-6-17)18-7-9-19(33)10-8-18/h2-10,21,24,26,28-29,31,36-40H,11-16H2,1H3/t21-,24?,26-,28+,29+,31-/m1/s1.

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

(2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 627.09 g/mol, XLogP of 2.36, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,4aR,10bS)-7-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 71754190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).