(1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C10H19NO6 — CID 118718371

IUPAC(1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO6/c12-2-5-1-7(11-6(3-13)4-14)9(16)10(17)8(5)15/h1,6-17H,2-4H2/t7-,8+,9-,10-/m0/s1
InChIKeyIPQJPZKISYBTAQ-JXUBOQSCSA-N
MW249.26 g/mol
LogP-3.69
Rot. Bonds5

About (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

(1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 118718371) has the molecular formula C10H19NO6 and a molecular weight of 249.26 g/mol. Its IUPAC name is (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID118718371
Molecular FormulaC10H19NO6
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name(1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO6/c12-2-5-1-7(11-6(3-13)4-14)9(16)10(17)8(5)15/h1,6-17H,2-4H2/t7-,8+,9-,10-/m0/s1
InChIKeyIPQJPZKISYBTAQ-JXUBOQSCSA-N
XLogP-3.69
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.26
LogP ≤ 5-3.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 118718371) is (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is OCC1=C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is IPQJPZKISYBTAQ-JXUBOQSCSA-N. The full InChI is InChI=1S/C10H19NO6/c12-2-5-1-7(11-6(3-13)4-14)9(16)10(17)8(5)15/h1,6-17H,2-4H2/t7-,8+,9-,10-/m0/s1.
What are the key properties of (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 249.26 g/mol, XLogP of -3.69, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-6-(1,3-dihydroxypropan-2-ylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 118718371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).