2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C21H36O10 — CID 131752681

IUPAC2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-
InChIKeyIEGFOTASSBZIBZ-GHXNOFRVSA-N
MW448.51 g/mol
LogP-1.04
Rot. Bonds9

About 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 131752681) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
PubChem CID131752681
Molecular FormulaC21H36O10
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-
InChIKeyIEGFOTASSBZIBZ-GHXNOFRVSA-N
XLogP-1.04
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol with MolForge

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Related Compounds

Geranyl glucoside
CID 10710515
Loquatifolin A
CID 131751016
(2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10314695
Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside
CID 15624181
(R)-Linalyl beta-vicianoside
CID 23815399
Neohancoside A
CID 131802
Geranyl beta-primeveroside
CID 6443689
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 131750855
Lyciumoside III
CID 131752673
Citronellyl beta-sophoroside
CID 131751330
Capsianoside II
CID 21672514
Lyciumoside I
CID 10326675

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The IUPAC name of 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 131752681) is 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The InChIKey is IEGFOTASSBZIBZ-GHXNOFRVSA-N. The full InChI is InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-.
What are the key properties of 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 448.51 g/mol, XLogP of -1.04, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 131752681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).