[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C15H23NO8 — CID 170924028

IUPAC[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)N[C@H]1C(OC(C)=O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO8/c1-7(17)16-11-13(21-8(2)18)12-10(6-20-15(4,5)24-12)23-14(11)22-9(3)19/h10-14H,6H2,1-5H3,(H,16,17)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyKHQYLOINKUECLZ-GNMOMJPPSA-N
MW345.35 g/mol
LogP-0.14
Rot. Bonds3

About [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 170924028) has the molecular formula C15H23NO8 and a molecular weight of 345.35 g/mol. Its IUPAC name is [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID170924028
Molecular FormulaC15H23NO8
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)N[C@H]1C(OC(C)=O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO8/c1-7(17)16-11-13(21-8(2)18)12-10(6-20-15(4,5)24-12)23-14(11)22-9(3)19/h10-14H,6H2,1-5H3,(H,16,17)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyKHQYLOINKUECLZ-GNMOMJPPSA-N
XLogP-0.14
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

[(4aR,6R,7R,8R,8aS)-6-acetyloxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102595806
N-[(4aR,6R,7S,8S,8aR)-8-hydroxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7336741
[(4aS,7R,8S,8aR)-8-methoxy-2,2-dimethyl-6-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 87390652
N-[(4aS,6S,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164154
N-[(4aR,6S,7S,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124727889
N-[(4aS,6R,7S,8S,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 42560137
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164162
N-(8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 3457537
N-[(4aR,6S,7S,8S,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164160
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11887442
N-[(4aR,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129428846
[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11784512

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 170924028) is [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)N[C@H]1C(OC(C)=O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is KHQYLOINKUECLZ-GNMOMJPPSA-N. The full InChI is InChI=1S/C15H23NO8/c1-7(17)16-11-13(21-8(2)18)12-10(6-20-15(4,5)24-12)23-14(11)22-9(3)19/h10-14H,6H2,1-5H3,(H,16,17)/t10-,11-,12-,13-,14?/m1/s1.
What are the key properties of [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 345.35 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 170924028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).