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

C24H27NO9 — CID 4965571

IUPACmethyl 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
SMILESCOC(=O)c1ccccc1OC1OC2COC(c3ccc(OC)cc3)OC2C(O)C1NC(C)=O
InChIInChI=1S/C24H27NO9/c1-13(26)25-19-20(27)21-18(12-31-23(34-21)14-8-10-15(29-2)11-9-14)33-24(19)32-17-7-5-4-6-16(17)22(28)30-3/h4-11,18-21,23-24,27H,12H2,1-3H3,(H,25,26)
InChIKeyWZMJAHXVFVNWGW-UHFFFAOYSA-N
MW473.48 g/mol
LogP1.57
Rot. Bonds6

About 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

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 (PubChem CID 4965571) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4965571
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccccc1OC1OC2COC(c3ccc(OC)cc3)OC2C(O)C1NC(C)=O
InChIInChI=1S/C24H27NO9/c1-13(26)25-19-20(27)21-18(12-31-23(34-21)14-8-10-15(29-2)11-9-14)33-24(19)32-17-7-5-4-6-16(17)22(28)30-3/h4-11,18-21,23-24,27H,12H2,1-3H3,(H,25,26)
InChIKeyWZMJAHXVFVNWGW-UHFFFAOYSA-N
XLogP1.57
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-[(2S,4aR,6S,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7263539
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11892629
N-[(6R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 163285644
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 15298784
N-(8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4914413
N-[(2S,4aR,6S,7S,8S,8aR)-8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7223160
N-[(2S,4aR,6S,7R,8R,8aS)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11896041
N-[(2R,4aS,6S,7R,8S,8aR)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129441479
methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate
CID 4967344
N-[8-hydroxy-2-(2-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4838810
2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 4965567
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccccc1OC1OC2COC(c3ccc(OC)cc3)OC2C(O)C1NC(C)=O.
What is the InChIKey of 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?
The InChIKey is WZMJAHXVFVNWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO9/c1-13(26)25-19-20(27)21-18(12-31-23(34-21)14-8-10-15(29-2)11-9-14)33-24(19)32-17-7-5-4-6-16(17)22(28)30-3/h4-11,18-21,23-24,27H,12H2,1-3H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 473.48 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4965571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).