[(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

C27H33NO7 — CID 95304193

IUPAC[(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
SMILESCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C27H33NO7/c1-3-4-15-22(30)34-25-23(28-18(2)29)27(31-16-19-11-7-5-8-12-19)33-21-17-32-26(35-24(21)25)20-13-9-6-10-14-20/h5-14,21,23-27H,3-4,15-17H2,1-2H3,(H,28,29)/t21-,23+,24-,25+,26-,27-/m1/s1
InChIKeyNIEBAUGJPHSRJM-HQALJSJISA-N
MW483.56 g/mol
LogP3.65
Rot. Bonds9

About [(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

[(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 (PubChem CID 95304193) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID95304193
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name[(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
SMILESCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C27H33NO7/c1-3-4-15-22(30)34-25-23(28-18(2)29)27(31-16-19-11-7-5-8-12-19)33-21-17-32-26(35-24(21)25)20-13-9-6-10-14-20/h5-14,21,23-27H,3-4,15-17H2,1-2H3,(H,28,29)/t21-,23+,24-,25+,26-,27-/m1/s1
InChIKeyNIEBAUGJPHSRJM-HQALJSJISA-N
XLogP3.65
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
[(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
benzyl 3-[[(2S,4aR,6R,7S,8S,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 124761625
2-[[(2S,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]oxy]acetic acid
CID 124761616
N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 125029032
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is NIEBAUGJPHSRJM-HQALJSJISA-N. The full InChI is InChI=1S/C27H33NO7/c1-3-4-15-22(30)34-25-23(28-18(2)29)27(31-16-19-11-7-5-8-12-19)33-21-17-32-26(35-24(21)25)20-13-9-6-10-14-20/h5-14,21,23-27H,3-4,15-17H2,1-2H3,(H,28,29)/t21-,23+,24-,25+,26-,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 483.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 95304193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).