[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate

C24H27NO6 — CID 102411103

IUPAC[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate
SMILESCC(=O)N[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C24H27NO6/c1-16(26)25-19-14-28-20-15-29-24(18-10-6-3-7-11-18)31-23(20)22(19)30-21(27)13-12-17-8-4-2-5-9-17/h2-11,19-20,22-24H,12-15H2,1H3,(H,25,26)/t19-,20+,22+,23+,24?/m0/s1
InChIKeyGOLGOXGMAWBILJ-IAKFFBQLSA-N
MW425.48 g/mol
LogP2.55
Rot. Bonds6

About [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate

[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate (PubChem CID 102411103) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate
PubChem CID102411103
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate
SMILESCC(=O)N[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C24H27NO6/c1-16(26)25-19-14-28-20-15-29-24(18-10-6-3-7-11-18)31-23(20)22(19)30-21(27)13-12-17-8-4-2-5-9-17/h2-11,19-20,22-24H,12-15H2,1H3,(H,25,26)/t19-,20+,22+,23+,24?/m0/s1
InChIKeyGOLGOXGMAWBILJ-IAKFFBQLSA-N
XLogP2.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(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
[(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
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
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
[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 59343782
[(8R,8aS)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 70877957
[(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
[(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
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
[(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
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 [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate?
The IUPAC name of [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate (CID 102411103) is [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate.
What is the SMILES notation for [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate?
The canonical SMILES for [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate is CC(=O)N[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)CCc1ccccc1.
What is the InChIKey of [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate?
The InChIKey is GOLGOXGMAWBILJ-IAKFFBQLSA-N. The full InChI is InChI=1S/C24H27NO6/c1-16(26)25-19-14-28-20-15-29-24(18-10-6-3-7-11-18)31-23(20)22(19)30-21(27)13-12-17-8-4-2-5-9-17/h2-11,19-20,22-24H,12-15H2,1H3,(H,25,26)/t19-,20+,22+,23+,24?/m0/s1.
What are the key properties of [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate?
[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate has a molecular weight of 425.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate is sourced from PubChem (CID 102411103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).