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

C25H31NO6 — CID 98423723

IUPACN-[(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
SMILESCC[C@H](C)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C25H31NO6/c1-4-15(2)17-10-12-19(13-11-17)30-25-21(26-16(3)27)22(28)23-20(31-25)14-29-24(32-23)18-8-6-5-7-9-18/h5-13,15,20-25,28H,4,14H2,1-3H3,(H,26,27)/t15-,20+,21-,22+,23-,24-,25+/m0/s1
InChIKeyVZKHJWYLLFLLAG-GUGSCZGZSA-N
MW441.52 g/mol
LogP3.28
Rot. Bonds6

About 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

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 (PubChem CID 98423723) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID98423723
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC NameN-[(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
SMILESCC[C@H](C)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C25H31NO6/c1-4-15(2)17-10-12-19(13-11-17)30-25-21(26-16(3)27)22(28)23-20(31-25)14-29-24(32-23)18-8-6-5-7-9-18/h5-13,15,20-25,28H,4,14H2,1-3H3,(H,26,27)/t15-,20+,21-,22+,23-,24-,25+/m0/s1
InChIKeyVZKHJWYLLFLLAG-GUGSCZGZSA-N
XLogP3.28
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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,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-[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
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,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-[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
N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 18805129
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-[(6S,8aS)-6-butoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 162774485
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@@H]2NC(C)=O)cc1.
What is the InChIKey of 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?
The InChIKey is VZKHJWYLLFLLAG-GUGSCZGZSA-N. The full InChI is InChI=1S/C25H31NO6/c1-4-15(2)17-10-12-19(13-11-17)30-25-21(26-16(3)27)22(28)23-20(31-25)14-29-24(32-23)18-8-6-5-7-9-18/h5-13,15,20-25,28H,4,14H2,1-3H3,(H,26,27)/t15-,20+,21-,22+,23-,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98423723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).