[(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate

C22H34O8 — CID 66828706

IUPAC[(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC/C=C(\C)CCC=C(C)C)CC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O8/c1-14(2)8-7-9-15(3)10-11-26-21-12-19(28-17(5)24)22(29-18(6)25)20(30-21)13-27-16(4)23/h8,10,19-22H,7,9,11-13H2,1-6H3/b15-10+/t19?,20?,21-,22+/m1/s1
InChIKeyZLIZUOLIYUCEKF-HHLCATLASA-N
MW426.51 g/mol
LogP3.24
Rot. Bonds10

About [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate

[(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate (PubChem CID 66828706) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
PubChem CID66828706
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name[(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC/C=C(\C)CCC=C(C)C)CC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O8/c1-14(2)8-7-9-15(3)10-11-26-21-12-19(28-17(5)24)22(29-18(6)25)20(30-21)13-27-16(4)23/h8,10,19-22H,7,9,11-13H2,1-6H3/b15-10+/t19?,20?,21-,22+/m1/s1
InChIKeyZLIZUOLIYUCEKF-HHLCATLASA-N
XLogP3.24
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate (CID 66828706) is [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC/C=C(\C)CCC=C(C)C)CC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZLIZUOLIYUCEKF-HHLCATLASA-N. The full InChI is InChI=1S/C22H34O8/c1-14(2)8-7-9-15(3)10-11-26-21-12-19(28-17(5)24)22(29-18(6)25)20(30-21)13-27-16(4)23/h8,10,19-22H,7,9,11-13H2,1-6H3/b15-10+/t19?,20?,21-,22+/m1/s1.
What are the key properties of [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
[(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate has a molecular weight of 426.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 66828706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).