[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate

C25H38O8 — CID 56926915

IUPAC[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCO[C@]1(C)O[C@H]2[C@@H](OC/C=C(\C)CCC=C(C)C)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C25H38O8/c1-16(2)10-9-11-17(3)12-13-30-20-14-19(15-31-18(4)26)21(27)23-22(20)32-24(5,28-7)25(6,29-8)33-23/h10,12,14,20,22-23H,9,11,13,15H2,1-8H3/b17-12+/t20-,22-,23-,24+,25+/m0/s1
InChIKeyPNGLORQYJBAEMH-NFSRCLSHSA-N
MW466.57 g/mol
LogP3.65
Rot. Bonds10

About [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate

[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (PubChem CID 56926915) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
PubChem CID56926915
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCO[C@]1(C)O[C@H]2[C@@H](OC/C=C(\C)CCC=C(C)C)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C25H38O8/c1-16(2)10-9-11-17(3)12-13-30-20-14-19(15-31-18(4)26)21(27)23-22(20)32-24(5,28-7)25(6,29-8)33-23/h10,12,14,20,22-23H,9,11,13,15H2,1-8H3/b17-12+/t20-,22-,23-,24+,25+/m0/s1
InChIKeyPNGLORQYJBAEMH-NFSRCLSHSA-N
XLogP3.65
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The IUPAC name of [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (CID 56926915) is [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is CO[C@]1(C)O[C@H]2[C@@H](OC/C=C(\C)CCC=C(C)C)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The InChIKey is PNGLORQYJBAEMH-NFSRCLSHSA-N. The full InChI is InChI=1S/C25H38O8/c1-16(2)10-9-11-17(3)12-13-30-20-14-19(15-31-18(4)26)21(27)23-22(20)32-24(5,28-7)25(6,29-8)33-23/h10,12,14,20,22-23H,9,11,13,15H2,1-8H3/b17-12+/t20-,22-,23-,24+,25+/m0/s1.
What are the key properties of [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate has a molecular weight of 466.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is sourced from PubChem (CID 56926915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).