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

C25H42O8 — CID 56926918

IUPAC[(2R,3R,4aR,8S,8aS)-8-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C25H42O8/c1-7-8-9-10-11-12-13-14-15-30-20-16-19(17-31-18(2)26)21(27)23-22(20)32-24(3,28-5)25(4,29-6)33-23/h16,20,22-23H,7-15,17H2,1-6H3/t20-,22-,23-,24+,25+/m0/s1
InChIKeyJTZVQHJRDDOFMJ-OXZBAMKGSA-N
MW470.60 g/mol
LogP4.09
Rot. Bonds14

About [(2R,3R,4aR,8S,8aS)-8-decoxy-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-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (PubChem CID 56926918) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is [(2R,3R,4aR,8S,8aS)-8-decoxy-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-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
PubChem CID56926918
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name[(2R,3R,4aR,8S,8aS)-8-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C25H42O8/c1-7-8-9-10-11-12-13-14-15-30-20-16-19(17-31-18(2)26)21(27)23-22(20)32-24(3,28-5)25(4,29-6)33-23/h16,20,22-23H,7-15,17H2,1-6H3/t20-,22-,23-,24+,25+/m0/s1
InChIKeyJTZVQHJRDDOFMJ-OXZBAMKGSA-N
XLogP4.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,8S,8aS)-8-decoxy-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-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (CID 56926918) is [(2R,3R,4aR,8S,8aS)-8-decoxy-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-decoxy-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-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12.
What is the InChIKey of [(2R,3R,4aR,8S,8aS)-8-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The InChIKey is JTZVQHJRDDOFMJ-OXZBAMKGSA-N. The full InChI is InChI=1S/C25H42O8/c1-7-8-9-10-11-12-13-14-15-30-20-16-19(17-31-18(2)26)21(27)23-22(20)32-24(3,28-5)25(4,29-6)33-23/h16,20,22-23H,7-15,17H2,1-6H3/t20-,22-,23-,24+,25+/m0/s1.
What are the key properties of [(2R,3R,4aR,8S,8aS)-8-decoxy-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-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate has a molecular weight of 470.60 g/mol, XLogP of 4.09, 14 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-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is sourced from PubChem (CID 56926918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).