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

C14H23NO8 — CID 11382021

IUPAC(1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
SMILESOCC1=C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H23NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1-2,7-23H,3-4H2/t7-,8-,9+,10+,11-,12-,13-,14-/m0/s1
InChIKeyHTMBAJBCOAIPGE-LNCWTVSLSA-N
MW333.34 g/mol
LogP-4.66
Rot. Bonds4

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

(1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol (PubChem CID 11382021) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
PubChem CID11382021
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name(1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
SMILESOCC1=C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H23NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1-2,7-23H,3-4H2/t7-,8-,9+,10+,11-,12-,13-,14-/m0/s1
InChIKeyHTMBAJBCOAIPGE-LNCWTVSLSA-N
XLogP-4.66
TPSA173.87 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 5-4.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-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 (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol (CID 11382021) is (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol is OCC1=C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
The InChIKey is HTMBAJBCOAIPGE-LNCWTVSLSA-N. The full InChI is InChI=1S/C14H23NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1-2,7-23H,3-4H2/t7-,8-,9+,10+,11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol?
(1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol has a molecular weight of 333.34 g/mol, XLogP of -4.66, 4 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 11382021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).