2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C30H35NO12 — CID 4839710

IUPAC2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCOC(=O)C=Cc1ccc(OC2OC3COC(c4ccccc4OC)OC3C(OC(C)C(=O)O)C2NC(C)=O)c(OC)c1
InChIInChI=1S/C30H35NO12/c1-16(28(34)35)40-27-25(31-17(2)32)30(41-21-12-10-18(14-22(21)37-4)11-13-24(33)38-5)42-23-15-39-29(43-26(23)27)19-8-6-7-9-20(19)36-3/h6-14,16,23,25-27,29-30H,15H2,1-5H3,(H,31,32)(H,34,35)
InChIKeyBOVXUFMTNPXIKD-UHFFFAOYSA-N
MW601.61 g/mol
LogP2.47
Rot. Bonds11

About 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 4839710) has the molecular formula C30H35NO12 and a molecular weight of 601.61 g/mol. Its IUPAC name is 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID4839710
Molecular FormulaC30H35NO12
Molecular Weight601.61 g/mol
Exact Mass601.22
IUPAC Name2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCOC(=O)C=Cc1ccc(OC2OC3COC(c4ccccc4OC)OC3C(OC(C)C(=O)O)C2NC(C)=O)c(OC)c1
InChIInChI=1S/C30H35NO12/c1-16(28(34)35)40-27-25(31-17(2)32)30(41-21-12-10-18(14-22(21)37-4)11-13-24(33)38-5)42-23-15-39-29(43-26(23)27)19-8-6-7-9-20(19)36-3/h6-14,16,23,25-27,29-30H,15H2,1-5H3,(H,31,32)(H,34,35)
InChIKeyBOVXUFMTNPXIKD-UHFFFAOYSA-N
XLogP2.47
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[7-acetamido-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888102
2-[[7-acetamido-2-(3,4-dimethoxyphenyl)-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4965860
2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4839735
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
2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888149
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
2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888124
methyl (E)-3-[4-[(2S,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839962
methyl (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839960
2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4839494
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The IUPAC name of 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 4839710) is 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is COC(=O)C=Cc1ccc(OC2OC3COC(c4ccccc4OC)OC3C(OC(C)C(=O)O)C2NC(C)=O)c(OC)c1.
What is the InChIKey of 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is BOVXUFMTNPXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO12/c1-16(28(34)35)40-27-25(31-17(2)32)30(41-21-12-10-18(14-22(21)37-4)11-13-24(33)38-5)42-23-15-39-29(43-26(23)27)19-8-6-7-9-20(19)36-3/h6-14,16,23,25-27,29-30H,15H2,1-5H3,(H,31,32)(H,34,35).
What are the key properties of 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 601.61 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 4839710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).