(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C18H27NO9 — CID 165342851

About (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 165342851) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 165342851
• Molecular Formula: C18H27NO9
• Molecular Weight: 401.41 g/mol
• Exact Mass: 401.17
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc(N)cc3)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H27NO9/c1-7-11(20)13(22)15(24)17(25-7)28-16-14(23)12(21)8(2)26-18(16)27-10-5-3-9(19)4-6-10/h3-8,11-18,20-24H,19H2,1-2H3/t7-,8+,11+,12-,13+,14-,15-,16+,17-,18-/m0/s1
• InChIKey: QONVIONTEPJLRH-VJIUDYASSA-N
• XLogP: -1.67
• TPSA: 164.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.41
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 165342851) is (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc(N)cc3)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is QONVIONTEPJLRH-VJIUDYASSA-N. The full InChI is InChI=1S/C18H27NO9/c1-7-11(20)13(22)15(24)17(25-7)28-16-14(23)12(21)8(2)26-18(16)27-10-5-3-9(19)4-6-10/h3-8,11-18,20-24H,19H2,1-2H3/t7-,8+,11+,12-,13+,14-,15-,16+,17-,18-/m0/s1.

What are the key properties of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 401.41 g/mol, XLogP of -1.67, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 165342851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).