(2R,3S,4S,4aR,10bS)-7-[(dipropylamino)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C21H31NO9 — CID 118711325

IUPAC(2R,3S,4S,4aR,10bS)-7-[(dipropylamino)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCCCN(CCC)Cc1c(O)c(OC)c(O)c2c1C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]21
InChIInChI=1S/C21H31NO9/c1-4-6-22(7-5-2)8-10-12-13(16(26)19(29-3)14(10)24)18-20(31-21(12)28)17(27)15(25)11(9-23)30-18/h11,15,17-18,20,23-27H,4-9H2,1-3H3/t11-,15-,17+,18+,20-/m1/s1
InChIKeyAYVUMEZNMXEZJT-NSJDZECESA-N
MW441.48 g/mol
LogP0.42
Rot. Bonds8

About (2R,3S,4S,4aR,10bS)-7-[(dipropylamino)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-[(dipropylamino)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 118711325) has the molecular formula C21H31NO9 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[(dipropylamino)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-[(dipropylamino)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID118711325
Molecular FormulaC21H31NO9
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[(dipropylamino)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCCCN(CCC)Cc1c(O)c(OC)c(O)c2c1C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]21
InChIInChI=1S/C21H31NO9/c1-4-6-22(7-5-2)8-10-12-13(16(26)19(29-3)14(10)24)18-20(31-21(12)28)17(27)15(25)11(9-23)30-18/h11,15,17-18,20,23-27H,4-9H2,1-3H3/t11-,15-,17+,18+,20-/m1/s1
InChIKeyAYVUMEZNMXEZJT-NSJDZECESA-N
XLogP0.42
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-7-[(dipropylamino)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-[(dipropylamino)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 118711325) is (2R,3S,4S,4aR,10bS)-7-[(dipropylamino)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-[(dipropylamino)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-[(dipropylamino)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is CCCN(CCC)Cc1c(O)c(OC)c(O)c2c1C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]21.
What is the InChIKey of (2R,3S,4S,4aR,10bS)-7-[(dipropylamino)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 AYVUMEZNMXEZJT-NSJDZECESA-N. The full InChI is InChI=1S/C21H31NO9/c1-4-6-22(7-5-2)8-10-12-13(16(26)19(29-3)14(10)24)18-20(31-21(12)28)17(27)15(25)11(9-23)30-18/h11,15,17-18,20,23-27H,4-9H2,1-3H3/t11-,15-,17+,18+,20-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[(dipropylamino)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-[(dipropylamino)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 441.48 g/mol, XLogP of 0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aR,10bS)-7-[(dipropylamino)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 118711325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).