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

C19H27NO9 — CID 118711323

IUPAC(2R,3S,4S,4aR,10bS)-7-(diethylaminomethyl)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCCN(CC)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/C19H27NO9/c1-4-20(5-2)6-8-10-11(14(24)17(27-3)12(8)22)16-18(29-19(10)26)15(25)13(23)9(7-21)28-16/h9,13,15-16,18,21-25H,4-7H2,1-3H3/t9-,13-,15+,16+,18-/m1/s1
InChIKeyUAFRKQOASLZXGM-HBPTYVBASA-N
MW413.42 g/mol
LogP-0.36
Rot. Bonds6

About (2R,3S,4S,4aR,10bS)-7-(diethylaminomethyl)-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-(diethylaminomethyl)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 118711323) has the molecular formula C19H27NO9 and a molecular weight of 413.42 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-(diethylaminomethyl)-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-(diethylaminomethyl)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID118711323
Molecular FormulaC19H27NO9
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC Name(2R,3S,4S,4aR,10bS)-7-(diethylaminomethyl)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCCN(CC)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/C19H27NO9/c1-4-20(5-2)6-8-10-11(14(24)17(27-3)12(8)22)16-18(29-19(10)26)15(25)13(23)9(7-21)28-16/h9,13,15-16,18,21-25H,4-7H2,1-3H3/t9-,13-,15+,16+,18-/m1/s1
InChIKeyUAFRKQOASLZXGM-HBPTYVBASA-N
XLogP-0.36
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 5-0.36
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-(diethylaminomethyl)-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-(diethylaminomethyl)-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-(diethylaminomethyl)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 118711323) is (2R,3S,4S,4aR,10bS)-7-(diethylaminomethyl)-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-(diethylaminomethyl)-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-(diethylaminomethyl)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is CCN(CC)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-(diethylaminomethyl)-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 UAFRKQOASLZXGM-HBPTYVBASA-N. The full InChI is InChI=1S/C19H27NO9/c1-4-20(5-2)6-8-10-11(14(24)17(27-3)12(8)22)16-18(29-19(10)26)15(25)13(23)9(7-21)28-16/h9,13,15-16,18,21-25H,4-7H2,1-3H3/t9-,13-,15+,16+,18-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-(diethylaminomethyl)-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-(diethylaminomethyl)-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 413.42 g/mol, XLogP of -0.36, 6 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-(diethylaminomethyl)-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 118711323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).