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

C21H34O8 — CID 56926809

IUPAC[(2R,3R,4aR,8S,8aS)-8-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C21H34O8/c1-7-8-9-10-11-26-16-12-15(13-27-14(2)22)17(23)19-18(16)28-20(3,24-5)21(4,25-6)29-19/h12,16,18-19H,7-11,13H2,1-6H3/t16-,18-,19-,20+,21+/m0/s1
InChIKeyNKUCSDHHZOABSL-OFOKGCAXSA-N
MW414.50 g/mol
LogP2.53
Rot. Bonds10

About [(2R,3R,4aR,8S,8aS)-8-hexoxy-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-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (PubChem CID 56926809) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2R,3R,4aR,8S,8aS)-8-hexoxy-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-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
PubChem CID56926809
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name[(2R,3R,4aR,8S,8aS)-8-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C21H34O8/c1-7-8-9-10-11-26-16-12-15(13-27-14(2)22)17(23)19-18(16)28-20(3,24-5)21(4,25-6)29-19/h12,16,18-19H,7-11,13H2,1-6H3/t16-,18-,19-,20+,21+/m0/s1
InChIKeyNKUCSDHHZOABSL-OFOKGCAXSA-N
XLogP2.53
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4aR,8S,8aS)-8-hexoxy-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-hexoxy-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-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (CID 56926809) is [(2R,3R,4aR,8S,8aS)-8-hexoxy-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-hexoxy-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-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is CCCCCCO[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-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The InChIKey is NKUCSDHHZOABSL-OFOKGCAXSA-N. The full InChI is InChI=1S/C21H34O8/c1-7-8-9-10-11-26-16-12-15(13-27-14(2)22)17(23)19-18(16)28-20(3,24-5)21(4,25-6)29-19/h12,16,18-19H,7-11,13H2,1-6H3/t16-,18-,19-,20+,21+/m0/s1.
What are the key properties of [(2R,3R,4aR,8S,8aS)-8-hexoxy-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-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate has a molecular weight of 414.50 g/mol, XLogP of 2.53, 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-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is sourced from PubChem (CID 56926809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).