N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C22H25NO6 — CID 4912950

IUPACN-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)NC1C(Oc2cccc(C)c2)OC2COC(c3ccccc3)OC2C1O
InChIInChI=1S/C22H25NO6/c1-13-7-6-10-16(11-13)27-22-18(23-14(2)24)19(25)20-17(28-22)12-26-21(29-20)15-8-4-3-5-9-15/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)
InChIKeyZMKLAGSQNFRRBF-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.08
Rot. Bonds4

About N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 4912950) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID4912950
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC NameN-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)NC1C(Oc2cccc(C)c2)OC2COC(c3ccccc3)OC2C1O
InChIInChI=1S/C22H25NO6/c1-13-7-6-10-16(11-13)27-22-18(23-14(2)24)19(25)20-17(28-22)12-26-21(29-20)15-8-4-3-5-9-15/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)
InChIKeyZMKLAGSQNFRRBF-UHFFFAOYSA-N
XLogP2.08
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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Related Compounds

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
2-[[7-acetamido-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 18888181
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-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
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
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-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124833412
N-[(2S,4aR,6S,7R,8S,8aR)-6-[4-[(2S)-butan-2-yl]phenoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124727937
N-[(2S,4aS,6S,7R,8S,8aR)-6-[4-[(2S)-butan-2-yl]phenoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51476642
N-[(2S,4aR,6S,7S,8R,8aR)-6-[4-[(2S)-butan-2-yl]phenoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 98423723
N-[6-(4-butan-2-ylphenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4912951

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 4912950) is N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)NC1C(Oc2cccc(C)c2)OC2COC(c3ccccc3)OC2C1O.
What is the InChIKey of N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is ZMKLAGSQNFRRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-13-7-6-10-16(11-13)27-22-18(23-14(2)24)19(25)20-17(28-22)12-26-21(29-20)15-8-4-3-5-9-15/h3-11,17-22,25H,12H2,1-2H3,(H,23,24).
What are the key properties of N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 399.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 4912950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).