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

C12H19NO6 — CID 11141413

IUPAC(1R,2R,3R,6S)-6-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
SMILESO[C@H]1[C@H](O)[C@@H](N[C@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]1O
InChIInChI=1S/C12H19NO6/c14-7-3-1-5(9(16)11(7)18)13-6-2-4-8(15)12(19)10(6)17/h1-19H/t5-,6-,7+,8+,9+,10+,11+,12+/m0/s1
InChIKeyQOHFSVSHWJBXNC-JLFWRBHBSA-N
MW273.29 g/mol
LogP-3.38
Rot. Bonds2

About (1R,2R,3R,6S)-6-[[(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-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol (PubChem CID 11141413) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is (1R,2R,3R,6S)-6-[[(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-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
PubChem CID11141413
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name(1R,2R,3R,6S)-6-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
SMILESO[C@H]1[C@H](O)[C@@H](N[C@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]1O
InChIInChI=1S/C12H19NO6/c14-7-3-1-5(9(16)11(7)18)13-6-2-4-8(15)12(19)10(6)17/h1-19H/t5-,6-,7+,8+,9+,10+,11+,12+/m0/s1
InChIKeyQOHFSVSHWJBXNC-JLFWRBHBSA-N
XLogP-3.38
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.29
LogP ≤ 5-3.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,6S)-6-[[(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-[[(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-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol (CID 11141413) is (1R,2R,3R,6S)-6-[[(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-[[(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-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol is O[C@H]1[C@H](O)[C@@H](N[C@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]1O.
What is the InChIKey of (1R,2R,3R,6S)-6-[[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
The InChIKey is QOHFSVSHWJBXNC-JLFWRBHBSA-N. The full InChI is InChI=1S/C12H19NO6/c14-7-3-1-5(9(16)11(7)18)13-6-2-4-8(15)12(19)10(6)17/h1-19H/t5-,6-,7+,8+,9+,10+,11+,12+/m0/s1.
What are the key properties of (1R,2R,3R,6S)-6-[[(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-[[(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 273.29 g/mol, XLogP of -3.38, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-6-[[(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 11141413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).