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

C14H25NO9 — CID 56672287

IUPAC(2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CN[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/C14H25NO9/c1-23-14-13(22)12(21)10(19)7(24-14)3-15-6-2-5(4-16)8(17)11(20)9(6)18/h2,6-22H,3-4H2,1H3/t6-,7+,8+,9-,10+,11-,12-,13+,14-/m0/s1
InChIKeyUEQNOLBFMFPXCR-LXTFTDBNSA-N
MW351.35 g/mol
LogP-4.59
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol (PubChem CID 56672287) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol
PubChem CID56672287
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name(2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CN[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/C14H25NO9/c1-23-14-13(22)12(21)10(19)7(24-14)3-15-6-2-5(4-16)8(17)11(20)9(6)18/h2,6-22H,3-4H2,1H3/t6-,7+,8+,9-,10+,11-,12-,13+,14-/m0/s1
InChIKeyUEQNOLBFMFPXCR-LXTFTDBNSA-N
XLogP-4.59
TPSA172.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 5-4.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol (CID 56672287) is (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol is CO[C@H]1O[C@H](CN[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 (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol?
The InChIKey is UEQNOLBFMFPXCR-LXTFTDBNSA-N. The full InChI is InChI=1S/C14H25NO9/c1-23-14-13(22)12(21)10(19)7(24-14)3-15-6-2-5(4-16)8(17)11(20)9(6)18/h2,6-22H,3-4H2,1H3/t6-,7+,8+,9-,10+,11-,12-,13+,14-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol has a molecular weight of 351.35 g/mol, XLogP of -4.59, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 56672287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).