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

C14H25NO9 — CID 70692640

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

(1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 70692640) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

• Compound Name: (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• PubChem CID: 70692640
• Molecular Formula: C14H25NO9
• Molecular Weight: 351.35 g/mol
• Exact Mass: 351.15
• IUPAC Name: (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• SMILES: CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C14H25NO9/c1-23-14-13(22)11(20)8(7(4-17)24-14)15-6-2-5(3-16)9(18)12(21)10(6)19/h2,6-22H,3-4H2,1H3/t6-,7+,8-,9+,10-,11-,12-,13+,14-/m0/s1
• InChIKey: UQSNMDDZJRJJQN-BRLHDQLVSA-N
• XLogP: -4.59
• TPSA: 172.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.35
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The IUPAC name of (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 70692640) is (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

What is the SMILES notation for (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The canonical SMILES for (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The InChIKey is UQSNMDDZJRJJQN-BRLHDQLVSA-N. The full InChI is InChI=1S/C14H25NO9/c1-23-14-13(22)11(20)8(7(4-17)24-14)15-6-2-5(3-16)9(18)12(21)10(6)19/h2,6-22H,3-4H2,1H3/t6-,7+,8-,9+,10-,11-,12-,13+,14-/m0/s1.

What are the key properties of (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

(1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-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 (1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 70692640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).