(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol

C13H21NO6 — CID 71215418

IUPAC(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
SMILESCN([C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H21NO6/c1-14(6-2-4-8(15)12(19)10(6)17)7-3-5-9(16)13(20)11(7)18/h2-13,15-20H,1H3/t6-,7-,8+,9+,10+,11+,12+,13+/m0/s1
InChIKeyZVFIZIPIYOJVDL-AYACBIJXSA-N
MW287.31 g/mol
LogP-3.04
Rot. Bonds2

About (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol

(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol (PubChem CID 71215418) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
PubChem CID71215418
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
SMILESCN([C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H21NO6/c1-14(6-2-4-8(15)12(19)10(6)17)7-3-5-9(16)13(20)11(7)18/h2-13,15-20H,1H3/t6-,7-,8+,9+,10+,11+,12+,13+/m0/s1
InChIKeyZVFIZIPIYOJVDL-AYACBIJXSA-N
XLogP-3.04
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.31
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol (CID 71215418) is (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol is CN([C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
The InChIKey is ZVFIZIPIYOJVDL-AYACBIJXSA-N. The full InChI is InChI=1S/C13H21NO6/c1-14(6-2-4-8(15)12(19)10(6)17)7-3-5-9(16)13(20)11(7)18/h2-13,15-20H,1H3/t6-,7-,8+,9+,10+,11+,12+,13+/m0/s1.
What are the key properties of (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol has a molecular weight of 287.31 g/mol, XLogP of -3.04, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 71215418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).