methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate

C21H35ClO7 — CID 57303839

IUPACmethyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
SMILESCOC(=O)CCC(Cl)C1CC2CC(C(OC)OC)C(OC3CCCCO3)CC2O1
InChIInChI=1S/C21H35ClO7/c1-24-19(23)8-7-15(22)18-11-13-10-14(21(25-2)26-3)17(12-16(13)28-18)29-20-6-4-5-9-27-20/h13-18,20-21H,4-12H2,1-3H3
InChIKeyXYSGKBZLGYVXTR-UHFFFAOYSA-N
MW434.96 g/mol
LogP3.26
Rot. Bonds9

About methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate

methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate (PubChem CID 57303839) has the molecular formula C21H35ClO7 and a molecular weight of 434.96 g/mol. Its IUPAC name is methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
PubChem CID57303839
Molecular FormulaC21H35ClO7
Molecular Weight434.96 g/mol
Exact Mass434.21
IUPAC Namemethyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
SMILESCOC(=O)CCC(Cl)C1CC2CC(C(OC)OC)C(OC3CCCCO3)CC2O1
InChIInChI=1S/C21H35ClO7/c1-24-19(23)8-7-15(22)18-11-13-10-14(21(25-2)26-3)17(12-16(13)28-18)29-20-6-4-5-9-27-20/h13-18,20-21H,4-12H2,1-3H3
InChIKeyXYSGKBZLGYVXTR-UHFFFAOYSA-N
XLogP3.26
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
The IUPAC name of methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate (CID 57303839) is methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate.
What is the SMILES notation for methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
The canonical SMILES for methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate is COC(=O)CCC(Cl)C1CC2CC(C(OC)OC)C(OC3CCCCO3)CC2O1.
What is the InChIKey of methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
The InChIKey is XYSGKBZLGYVXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClO7/c1-24-19(23)8-7-15(22)18-11-13-10-14(21(25-2)26-3)17(12-16(13)28-18)29-20-6-4-5-9-27-20/h13-18,20-21H,4-12H2,1-3H3.
What are the key properties of methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate has a molecular weight of 434.96 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate is sourced from PubChem (CID 57303839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).