(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

C18H26O13 — CID 162930745

About (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 162930745) has the molecular formula C18H26O13 and a molecular weight of 450.39 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 162930745
• Molecular Formula: C18H26O13
• Molecular Weight: 450.39 g/mol
• Exact Mass: 450.14
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H26O13/c1-5-10(21)13(24)15(26)17(29-5)28-4-9-12(23)14(25)16(27)18(31-9)30-6-2-7(19)11(22)8(20)3-6/h2-3,5,9-10,12-27H,4H2,1H3/t5-,9+,10-,12+,13+,14-,15+,16+,17+,18+/m0/s1
• InChIKey: ORETVEOAZLWBDV-YRXVYCAWSA-N
• XLogP: -3.17
• TPSA: 218.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.39
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 162930745) is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c(O)c(O)c3)[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,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is ORETVEOAZLWBDV-YRXVYCAWSA-N. The full InChI is InChI=1S/C18H26O13/c1-5-10(21)13(24)15(26)17(29-5)28-4-9-12(23)14(25)16(27)18(31-9)30-6-2-7(19)11(22)8(20)3-6/h2-3,5,9-10,12-27H,4H2,1H3/t5-,9+,10-,12+,13+,14-,15+,16+,17+,18+/m0/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 450.39 g/mol, XLogP of -3.17, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162930745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).