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

C22H30N2O11 — CID 118711330

IUPACethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(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
InChIInChI=1S/C22H30N2O11/c1-3-33-22(31)24-6-4-23(5-7-24)8-10-12-13(16(28)19(32-2)14(10)26)18-20(35-21(12)30)17(29)15(27)11(9-25)34-18/h11,15,17-18,20,25-29H,3-9H2,1-2H3/t11-,15-,17+,18+,20-/m1/s1
InChIKeyWTECHSWBOBKVRQ-NSJDZECESA-N
MW498.49 g/mol
LogP-0.93
Rot. Bonds5

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

ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 118711330) has the molecular formula C22H30N2O11 and a molecular weight of 498.49 g/mol. Its IUPAC name is ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate
PubChem CID118711330
Molecular FormulaC22H30N2O11
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Nameethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(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
InChIInChI=1S/C22H30N2O11/c1-3-33-22(31)24-6-4-23(5-7-24)8-10-12-13(16(28)19(32-2)14(10)26)18-20(35-21(12)30)17(29)15(27)11(9-25)34-18/h11,15,17-18,20,25-29H,3-9H2,1-2H3/t11-,15-,17+,18+,20-/m1/s1
InChIKeyWTECHSWBOBKVRQ-NSJDZECESA-N
XLogP-0.93
TPSA178.69 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate (CID 118711330) is ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(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 ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is WTECHSWBOBKVRQ-NSJDZECESA-N. The full InChI is InChI=1S/C22H30N2O11/c1-3-33-22(31)24-6-4-23(5-7-24)8-10-12-13(16(28)19(32-2)14(10)26)18-20(35-21(12)30)17(29)15(27)11(9-25)34-18/h11,15,17-18,20,25-29H,3-9H2,1-2H3/t11-,15-,17+,18+,20-/m1/s1.
What are the key properties of ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 498.49 g/mol, XLogP of -0.93, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).