(2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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

C32H36N2O9 — CID 71754313

IUPAC(2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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
SMILESCOc1c(O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C32H36N2O9/c1-41-30-25(36)20(22-23(27(30)38)29-31(43-32(22)40)28(39)26(37)21(17-35)42-29)16-33-12-14-34(15-13-33)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21,24,26,28-29,31,35-39H,12-17H2,1H3/t21-,26-,28+,29+,31-/m1/s1
InChIKeyYJGFOEMLJCZCLE-IRPRPKMMSA-N
MW592.65 g/mol
LogP1.71
Rot. Bonds7

About (2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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-benzhydrylpiperazin-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 71754313) has the molecular formula C32H36N2O9 and a molecular weight of 592.65 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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-benzhydrylpiperazin-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 CID71754313
Molecular FormulaC32H36N2O9
Molecular Weight592.65 g/mol
Exact Mass592.24
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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
SMILESCOc1c(O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C32H36N2O9/c1-41-30-25(36)20(22-23(27(30)38)29-31(43-32(22)40)28(39)26(37)21(17-35)42-29)16-33-12-14-34(15-13-33)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21,24,26,28-29,31,35-39H,12-17H2,1H3/t21-,26-,28+,29+,31-/m1/s1
InChIKeyYJGFOEMLJCZCLE-IRPRPKMMSA-N
XLogP1.71
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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-benzhydrylpiperazin-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 71754313) is (2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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-benzhydrylpiperazin-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-benzhydrylpiperazin-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)c3ccccc3)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-benzhydrylpiperazin-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 YJGFOEMLJCZCLE-IRPRPKMMSA-N. The full InChI is InChI=1S/C32H36N2O9/c1-41-30-25(36)20(22-23(27(30)38)29-31(43-32(22)40)28(39)26(37)21(17-35)42-29)16-33-12-14-34(15-13-33)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21,24,26,28-29,31,35-39H,12-17H2,1H3/t21-,26-,28+,29+,31-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[(4-benzhydrylpiperazin-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-benzhydrylpiperazin-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 592.65 g/mol, XLogP of 1.71, 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-benzhydrylpiperazin-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 71754313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).