(2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C21H34O10 — CID 163058618

About (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 163058618) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• PubChem CID: 163058618
• Molecular Formula: C21H34O10
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.22
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES: CC1(C)[C@@H]2CC/C(=C\O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2
• InChI: InChI=1S/C21H34O10/c1-21(2)10-4-3-9(11(21)5-10)6-28-20-18(27)16(25)15(24)13(31-20)8-30-19-17(26)14(23)12(22)7-29-19/h6,10-20,22-27H,3-5,7-8H2,1-2H3/b9-6+/t10-,11-,12+,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1
• InChIKey: SFCAZTSDCASZTJ-GXVURGAKSA-N
• XLogP: -1.39
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 163058618) is (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is CC1(C)[C@@H]2CC/C(=C\O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

The InChIKey is SFCAZTSDCASZTJ-GXVURGAKSA-N. The full InChI is InChI=1S/C21H34O10/c1-21(2)10-4-3-9(11(21)5-10)6-28-20-18(27)16(25)15(24)13(31-20)8-30-19-17(26)14(23)12(22)7-29-19/h6,10-20,22-27H,3-5,7-8H2,1-2H3/b9-6+/t10-,11-,12+,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 446.49 g/mol, XLogP of -1.39, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 163058618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).