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

C21H30N2O9 — CID 118711331

IUPAC(2R,3S,4S,4aR,10bS)-7-[(4-ethylpiperazin-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
SMILESCCN1CCN(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/C21H30N2O9/c1-3-22-4-6-23(7-5-22)8-10-12-13(16(27)19(30-2)14(10)25)18-20(32-21(12)29)17(28)15(26)11(9-24)31-18/h11,15,17-18,20,24-28H,3-9H2,1-2H3/t11-,15-,17+,18+,20-/m1/s1
InChIKeyUCLRXKQICOPSQF-NSJDZECESA-N
MW454.48 g/mol
LogP-1.06
Rot. Bonds5

About (2R,3S,4S,4aR,10bS)-7-[(4-ethylpiperazin-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-ethylpiperazin-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 118711331) has the molecular formula C21H30N2O9 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[(4-ethylpiperazin-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-ethylpiperazin-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 CID118711331
Molecular FormulaC21H30N2O9
Molecular Weight454.48 g/mol
Exact Mass454.20
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[(4-ethylpiperazin-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
SMILESCCN1CCN(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/C21H30N2O9/c1-3-22-4-6-23(7-5-22)8-10-12-13(16(27)19(30-2)14(10)25)18-20(32-21(12)29)17(28)15(26)11(9-24)31-18/h11,15,17-18,20,24-28H,3-9H2,1-2H3/t11-,15-,17+,18+,20-/m1/s1
InChIKeyUCLRXKQICOPSQF-NSJDZECESA-N
XLogP-1.06
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 5-1.06
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-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-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 118711331) is (2R,3S,4S,4aR,10bS)-7-[(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-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 CCN1CCN(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 (2R,3S,4S,4aR,10bS)-7-[(4-ethylpiperazin-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 UCLRXKQICOPSQF-NSJDZECESA-N. The full InChI is InChI=1S/C21H30N2O9/c1-3-22-4-6-23(7-5-22)8-10-12-13(16(27)19(30-2)14(10)25)18-20(32-21(12)29)17(28)15(26)11(9-24)31-18/h11,15,17-18,20,24-28H,3-9H2,1-2H3/t11-,15-,17+,18+,20-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[(4-ethylpiperazin-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-ethylpiperazin-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 454.48 g/mol, XLogP of -1.06, 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-ethylpiperazin-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 118711331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).