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

C27H36N2O9 — CID 102242583

IUPAC[(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCCCCC(=O)N[C@H]1[C@H](OC[C@@H](CC#N)OC(C)=O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C27H36N2O9/c1-4-5-7-12-22(32)29-23-25(36-18(3)31)24-21(16-34-26(38-24)19-10-8-6-9-11-19)37-27(23)33-15-20(13-14-28)35-17(2)30/h6,8-11,20-21,23-27H,4-5,7,12-13,15-16H2,1-3H3,(H,29,32)/t20-,21-,23-,24-,25-,26?,27-/m1/s1
InChIKeyCRHMZOGHXPUEIX-MTJQAXICSA-N
MW532.59 g/mol
LogP2.68
Rot. Bonds12

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

[(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 102242583) has the molecular formula C27H36N2O9 and a molecular weight of 532.59 g/mol. Its IUPAC name is [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID102242583
Molecular FormulaC27H36N2O9
Molecular Weight532.59 g/mol
Exact Mass532.24
IUPAC Name[(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCCCCC(=O)N[C@H]1[C@H](OC[C@@H](CC#N)OC(C)=O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C27H36N2O9/c1-4-5-7-12-22(32)29-23-25(36-18(3)31)24-21(16-34-26(38-24)19-10-8-6-9-11-19)37-27(23)33-15-20(13-14-28)35-17(2)30/h6,8-11,20-21,23-27H,4-5,7,12-13,15-16H2,1-3H3,(H,29,32)/t20-,21-,23-,24-,25-,26?,27-/m1/s1
InChIKeyCRHMZOGHXPUEIX-MTJQAXICSA-N
XLogP2.68
TPSA142.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide
CID 10835957
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate
CID 98045954
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]dodecanamide
CID 22802643
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876
[(2R,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045931
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045930
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
[(2R,4aR,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pentanoate
CID 95304193
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
prop-2-enyl 3-[[(6R,8R,8aR)-7-acetamido-2-phenyl-8-propanoyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-methylpropanoate
CID 58183822
[(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadecoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 56607609

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 102242583) is [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CCCCCC(=O)N[C@H]1[C@H](OC[C@@H](CC#N)OC(C)=O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is CRHMZOGHXPUEIX-MTJQAXICSA-N. The full InChI is InChI=1S/C27H36N2O9/c1-4-5-7-12-22(32)29-23-25(36-18(3)31)24-21(16-34-26(38-24)19-10-8-6-9-11-19)37-27(23)33-15-20(13-14-28)35-17(2)30/h6,8-11,20-21,23-27H,4-5,7,12-13,15-16H2,1-3H3,(H,29,32)/t20-,21-,23-,24-,25-,26?,27-/m1/s1.
What are the key properties of [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 532.59 g/mol, XLogP of 2.68, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8R,8aS)-6-[(2R)-2-acetyloxy-3-cyanopropoxy]-7-(hexanoylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 102242583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).