methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate

C22H31NO8 — CID 4912949

IUPACmethyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate
SMILESCOC(=O)C(C)OC1C(NC(C)=O)C(OCc2ccccc2)OC2COC(C)(C)OC21
InChIInChI=1S/C22H31NO8/c1-13(20(25)26-5)29-19-17(23-14(2)24)21(27-11-15-9-7-6-8-10-15)30-16-12-28-22(3,4)31-18(16)19/h6-10,13,16-19,21H,11-12H2,1-5H3,(H,23,24)
InChIKeyOEKDBUGAXUPTRV-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate

methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate (PubChem CID 4912949) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate
PubChem CID4912949
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Namemethyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate
SMILESCOC(=O)C(C)OC1C(NC(C)=O)C(OCc2ccccc2)OC2COC(C)(C)OC21
InChIInChI=1S/C22H31NO8/c1-13(20(25)26-5)29-19-17(23-14(2)24)21(27-11-15-9-7-6-8-10-15)30-16-12-28-22(3,4)31-18(16)19/h6-10,13,16-19,21H,11-12H2,1-5H3,(H,23,24)
InChIKeyOEKDBUGAXUPTRV-UHFFFAOYSA-N
XLogP1.53
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
The IUPAC name of methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate (CID 4912949) is methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate is COC(=O)C(C)OC1C(NC(C)=O)C(OCc2ccccc2)OC2COC(C)(C)OC21.
What is the InChIKey of methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
The InChIKey is OEKDBUGAXUPTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO8/c1-13(20(25)26-5)29-19-17(23-14(2)24)21(27-11-15-9-7-6-8-10-15)30-16-12-28-22(3,4)31-18(16)19/h6-10,13,16-19,21H,11-12H2,1-5H3,(H,23,24).
What are the key properties of methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate?
methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate has a molecular weight of 437.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate is sourced from PubChem (CID 4912949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).