(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol

C19H34O9 — CID 174160039

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 174160039) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
• PubChem CID: 174160039
• Molecular Formula: C19H34O9
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.22
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
• SMILES: CC(/C=C/C1(O)[C@@H](C)[C@H](O)[C@@H](O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C19H34O9/c1-9(27-17-16(25)15(24)14(23)12(8-20)28-17)5-6-19(26)10(2)13(22)11(21)7-18(19,3)4/h5-6,9-17,20-26H,7-8H2,1-4H3/b6-5+/t9?,10-,11-,12+,13-,14+,15-,16+,17+,19?/m0/s1
• InChIKey: XKRFJEHPYHBEIF-YQILZTJESA-N
• XLogP: -1.73
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol (CID 174160039) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol is CC(/C=C/C1(O)[C@@H](C)[C@H](O)[C@@H](O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?

The InChIKey is XKRFJEHPYHBEIF-YQILZTJESA-N. The full InChI is InChI=1S/C19H34O9/c1-9(27-17-16(25)15(24)14(23)12(8-20)28-17)5-6-19(26)10(2)13(22)11(21)7-18(19,3)4/h5-6,9-17,20-26H,7-8H2,1-4H3/b6-5+/t9?,10-,11-,12+,13-,14+,15-,16+,17+,19?/m0/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 406.47 g/mol, XLogP of -1.73, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 174160039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).