(1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C15H21NO8 — CID 101384515

IUPAC(1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2cc(O)ccc2[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1
InChIInChI=1S/C15H21NO8/c17-5-10(19)12(20)14(22)13(21)11-8-2-1-7(18)3-6(8)4-9(16-11)15(23)24/h1-3,9-14,16-22H,4-5H2,(H,23,24)/t9-,10-,11-,12-,13+,14+/m1/s1
InChIKeyDRHOEJLCJHQWQE-KJKVDNPUSA-N
MW343.33 g/mol
LogP-2.53
Rot. Bonds6

About (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 101384515) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID101384515
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name(1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2cc(O)ccc2[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1
InChIInChI=1S/C15H21NO8/c17-5-10(19)12(20)14(22)13(21)11-8-2-1-7(18)3-6(8)4-9(16-11)15(23)24/h1-3,9-14,16-22H,4-5H2,(H,23,24)/t9-,10-,11-,12-,13+,14+/m1/s1
InChIKeyDRHOEJLCJHQWQE-KJKVDNPUSA-N
XLogP-2.53
TPSA170.71 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 5-2.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 101384515) is (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2cc(O)ccc2[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1.
What is the InChIKey of (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is DRHOEJLCJHQWQE-KJKVDNPUSA-N. The full InChI is InChI=1S/C15H21NO8/c17-5-10(19)12(20)14(22)13(21)11-8-2-1-7(18)3-6(8)4-9(16-11)15(23)24/h1-3,9-14,16-22H,4-5H2,(H,23,24)/t9-,10-,11-,12-,13+,14+/m1/s1.
What are the key properties of (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 343.33 g/mol, XLogP of -2.53, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-6-hydroxy-1-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 101384515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).