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

C13H25NO9 — CID 13076039

IUPAC(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol
SMILESOCC1=C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H25NO9/c15-3-5-1-6(10(20)13(23)9(5)19)14-2-7(17)11(21)12(22)8(18)4-16/h1,6-23H,2-4H2/t6-,7-,8+,9+,10-,11+,12-,13+/m0/s1
InChIKeyBHRLDBKJRVKLRY-BFQKYARKSA-N
MW339.34 g/mol
LogP-5.60
Rot. Bonds8

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

(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 13076039) has the molecular formula C13H25NO9 and a molecular weight of 339.34 g/mol. Its IUPAC name is (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol
PubChem CID13076039
Molecular FormulaC13H25NO9
Molecular Weight339.34 g/mol
Exact Mass339.15
IUPAC Name(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol
SMILESOCC1=C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H25NO9/c15-3-5-1-6(10(20)13(23)9(5)19)14-2-7(17)11(21)12(22)8(18)4-16/h1,6-23H,2-4H2/t6-,7-,8+,9+,10-,11+,12-,13+/m0/s1
InChIKeyBHRLDBKJRVKLRY-BFQKYARKSA-N
XLogP-5.60
TPSA194.10 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.34
LogP ≤ 5-5.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol with MolForge

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Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
CID 13076028
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784
(2S,3R,6R)-6-[[(3S)-2-amino-3-hydroxy-3-phenylpropyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58960825
6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 13364640
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CID 76900348
(3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 143936283
(2R,3R,4R,5S)-6-(chloroamino)hexane-1,2,3,4,5-pentol
CID 87219246
5-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,4-tetrol;ethanol
CID 158594514
(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58618670
4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal
CID 89333140
(5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
CID 58960862

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol (CID 13076039) is (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol is OCC1=C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is BHRLDBKJRVKLRY-BFQKYARKSA-N. The full InChI is InChI=1S/C13H25NO9/c15-3-5-1-6(10(20)13(23)9(5)19)14-2-7(17)11(21)12(22)8(18)4-16/h1,6-23H,2-4H2/t6-,7-,8+,9+,10-,11+,12-,13+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol?
(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 339.34 g/mol, XLogP of -5.60, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 13076039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).