(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C28H46O11 — CID 11295920

About (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11295920) has the molecular formula C28H46O11 and a molecular weight of 558.67 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 11295920
• Molecular Formula: C28H46O11
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.30
• IUPAC Name: (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1=C(/C=C(C)/C(C)=C/COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(C)(C)CCC1
• InChI: InChI=1S/C28H46O11/c1-14(16(3)11-17-15(2)7-6-9-28(17,4)5)8-10-36-26-24(35)22(33)25(19(13-30)38-26)39-27-23(34)21(32)20(31)18(12-29)37-27/h8,11,18-27,29-35H,6-7,9-10,12-13H2,1-5H3/b14-8+,16-11+/t18-,19-,20-,21+,22-,23-,24-,25-,26?,27?/m1/s1
• InChIKey: CHQGFZYXFAMVPF-MQJGPKEYSA-N
• XLogP: 0.05
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11295920) is (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(/C=C(C)/C(C)=C/COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(C)(C)CCC1.

What is the InChIKey of (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CHQGFZYXFAMVPF-MQJGPKEYSA-N. The full InChI is InChI=1S/C28H46O11/c1-14(16(3)11-17-15(2)7-6-9-28(17,4)5)8-10-36-26-24(35)22(33)25(19(13-30)38-26)39-27-23(34)21(32)20(31)18(12-29)37-27/h8,11,18-27,29-35H,6-7,9-10,12-13H2,1-5H3/b14-8+,16-11+/t18-,19-,20-,21+,22-,23-,24-,25-,26?,27?/m1/s1.

What are the key properties of (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 558.67 g/mol, XLogP of 0.05, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11295920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).