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

C27H34N2O9 — CID 71753637

IUPAC(2R,3S,4S,4aR,10bS)-7-[[4-(2,4-dimethylphenyl)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(c3ccc(C)cc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C27H34N2O9/c1-13-4-5-16(14(2)10-13)29-8-6-28(7-9-29)11-15-18-19(22(33)25(36-3)20(15)31)24-26(38-27(18)35)23(34)21(32)17(12-30)37-24/h4-5,10,17,21,23-24,26,30-34H,6-9,11-12H2,1-3H3/t17-,21-,23+,24+,26-/m1/s1
InChIKeyAONRLMWSAXBSJR-AFOYLGMVSA-N
MW530.57 g/mol
LogP0.74
Rot. Bonds5

About (2R,3S,4S,4aR,10bS)-7-[[4-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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 71753637) has the molecular formula C27H34N2O9 and a molecular weight of 530.57 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[[4-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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 CID71753637
Molecular FormulaC27H34N2O9
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[[4-(2,4-dimethylphenyl)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(c3ccc(C)cc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C27H34N2O9/c1-13-4-5-16(14(2)10-13)29-8-6-28(7-9-29)11-15-18-19(22(33)25(36-3)20(15)31)24-26(38-27(18)35)23(34)21(32)17(12-30)37-24/h4-5,10,17,21,23-24,26,30-34H,6-9,11-12H2,1-3H3/t17-,21-,23+,24+,26-/m1/s1
InChIKeyAONRLMWSAXBSJR-AFOYLGMVSA-N
XLogP0.74
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 50.74
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-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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 71753637) is (2R,3S,4S,4aR,10bS)-7-[[4-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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(c3ccc(C)cc3C)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-(2,4-dimethylphenyl)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 AONRLMWSAXBSJR-AFOYLGMVSA-N. The full InChI is InChI=1S/C27H34N2O9/c1-13-4-5-16(14(2)10-13)29-8-6-28(7-9-29)11-15-18-19(22(33)25(36-3)20(15)31)24-26(38-27(18)35)23(34)21(32)17(12-30)37-24/h4-5,10,17,21,23-24,26,30-34H,6-9,11-12H2,1-3H3/t17-,21-,23+,24+,26-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[[4-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)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 530.57 g/mol, XLogP of 0.74, 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-(2,4-dimethylphenyl)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 71753637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).