2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

C21H27NO10 — CID 4967243

IUPAC2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCOC(=O)c1ccccc1OC1OC2COC(C)(C)OC2C(OCC(=O)O)C1NC(C)=O
InChIInChI=1S/C21H27NO10/c1-11(23)22-16-18(28-10-15(24)25)17-14(9-29-21(2,3)32-17)31-20(16)30-13-8-6-5-7-12(13)19(26)27-4/h5-8,14,16-18,20H,9-10H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyUEMBDOAMZAPODM-UHFFFAOYSA-N
MW453.44 g/mol
LogP0.70
Rot. Bonds7

About 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (PubChem CID 4967243) has the molecular formula C21H27NO10 and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
PubChem CID4967243
Molecular FormulaC21H27NO10
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Name2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCOC(=O)c1ccccc1OC1OC2COC(C)(C)OC2C(OCC(=O)O)C1NC(C)=O
InChIInChI=1S/C21H27NO10/c1-11(23)22-16-18(28-10-15(24)25)17-14(9-29-21(2,3)32-17)31-20(16)30-13-8-6-5-7-12(13)19(26)27-4/h5-8,14,16-18,20H,9-10H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyUEMBDOAMZAPODM-UHFFFAOYSA-N
XLogP0.70
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[(4aR,6S,7S,8S,8aS)-8-hydroxy-2,2-dimethyl-6-(2-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124772187
2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888079
2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 18888228
2-[[7-acetamido-6-(4-acetyl-2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4965242
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
methyl 2-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
CID 4965571
N-[(4aS,6R,7S,8S,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 42560137
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164162
N-[(4aR,6S,7S,8S,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164160
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11887442
N-[(4aS,6R,7R,8S,8aR)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7286069

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (CID 4967243) is 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is COC(=O)c1ccccc1OC1OC2COC(C)(C)OC2C(OCC(=O)O)C1NC(C)=O.
What is the InChIKey of 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The InChIKey is UEMBDOAMZAPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO10/c1-11(23)22-16-18(28-10-15(24)25)17-14(9-29-21(2,3)32-17)31-20(16)30-13-8-6-5-7-12(13)19(26)27-4/h5-8,14,16-18,20H,9-10H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid has a molecular weight of 453.44 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is sourced from PubChem (CID 4967243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).