N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C16H21NO6 — CID 928850

IUPACN-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@]1(C)O
InChIInChI=1S/C16H21NO6/c1-9(18)17-14-12(19)13-11(23-16(14,2)20)8-21-15(22-13)10-6-4-3-5-7-10/h3-7,11-15,19-20H,8H2,1-2H3,(H,17,18)/t11-,12+,13-,14+,15-,16+/m1/s1
InChIKeyYTAFHFODSGBZRT-TWHJKIGZSA-N
MW323.35 g/mol
LogP0.07
Rot. Bonds2

About N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 928850) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID928850
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC NameN-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@]1(C)O
InChIInChI=1S/C16H21NO6/c1-9(18)17-14-12(19)13-11(23-16(14,2)20)8-21-15(22-13)10-6-4-3-5-7-10/h3-7,11-15,19-20H,8H2,1-2H3,(H,17,18)/t11-,12+,13-,14+,15-,16+/m1/s1
InChIKeyYTAFHFODSGBZRT-TWHJKIGZSA-N
XLogP0.07
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[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
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,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11924200
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate
CID 70626844
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
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
N-[(2S,4aR,6S,7S,8R,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 40712157
N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11936547
N-[(2S,4aR,6S,7S,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11936548

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 928850) is N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@]1(C)O.
What is the InChIKey of N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is YTAFHFODSGBZRT-TWHJKIGZSA-N. The full InChI is InChI=1S/C16H21NO6/c1-9(18)17-14-12(19)13-11(23-16(14,2)20)8-21-15(22-13)10-6-4-3-5-7-10/h3-7,11-15,19-20H,8H2,1-2H3,(H,17,18)/t11-,12+,13-,14+,15-,16+/m1/s1.
What are the key properties of N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 323.35 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 928850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).