(2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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

C26H31ClN2O9 — CID 71753851

IUPAC(2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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
SMILESCOc1c(O)c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C26H31ClN2O9/c1-12-3-4-13(27)9-15(12)29-7-5-28(6-8-29)10-14-17-18(21(33)24(36-2)19(14)31)23-25(38-26(17)35)22(34)20(32)16(11-30)37-23/h3-4,9,16,20,22-23,25,30-34H,5-8,10-11H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
InChIKeyMYFHQHLVBUBDLG-HETCPIBUSA-N
MW550.99 g/mol
LogP1.08
Rot. Bonds5

About (2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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 71753851) has the molecular formula C26H31ClN2O9 and a molecular weight of 550.99 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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 CID71753851
Molecular FormulaC26H31ClN2O9
Molecular Weight550.99 g/mol
Exact Mass550.17
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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
SMILESCOc1c(O)c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C26H31ClN2O9/c1-12-3-4-13(27)9-15(12)29-7-5-28(6-8-29)10-14-17-18(21(33)24(36-2)19(14)31)23-25(38-26(17)35)22(34)20(32)16(11-30)37-23/h3-4,9,16,20,22-23,25,30-34H,5-8,10-11H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
InChIKeyMYFHQHLVBUBDLG-HETCPIBUSA-N
XLogP1.08
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
LogP ≤ 51.08
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-(5-chloro-2-methylphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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 71753851) is (2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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(c3cc(Cl)ccc3C)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-(5-chloro-2-methylphenyl)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 MYFHQHLVBUBDLG-HETCPIBUSA-N. The full InChI is InChI=1S/C26H31ClN2O9/c1-12-3-4-13(27)9-15(12)29-7-5-28(6-8-29)10-14-17-18(21(33)24(36-2)19(14)31)23-25(38-26(17)35)22(34)20(32)16(11-30)37-23/h3-4,9,16,20,22-23,25,30-34H,5-8,10-11H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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 550.99 g/mol, XLogP of 1.08, 5 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-(5-chloro-2-methylphenyl)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 71753851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).