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

C29H29NO6 — CID 59343782

IUPAC[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCC(=O)NC1C(Cc2ccccc2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H29NO6/c1-19(31)30-25-23(17-20-11-5-2-6-12-20)34-24-18-33-29(22-15-9-4-10-16-22)36-26(24)27(25)35-28(32)21-13-7-3-8-14-21/h2-16,23-27,29H,17-18H2,1H3,(H,30,31)/t23?,24?,25?,26-,27+,29?/m0/s1
InChIKeyKYQRHGGLDHSNBB-HCLAIEGFSA-N
MW487.55 g/mol
LogP3.84
Rot. Bonds6

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

[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 59343782) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID59343782
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCC(=O)NC1C(Cc2ccccc2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H29NO6/c1-19(31)30-25-23(17-20-11-5-2-6-12-20)34-24-18-33-29(22-15-9-4-10-16-22)36-26(24)27(25)35-28(32)21-13-7-3-8-14-21/h2-16,23-27,29H,17-18H2,1H3,(H,30,31)/t23?,24?,25?,26-,27+,29?/m0/s1
InChIKeyKYQRHGGLDHSNBB-HCLAIEGFSA-N
XLogP3.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
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
[(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
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
2-[(4aR,6R,7S,8R,8aS)-7-acetamido-8-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
CID 102576482
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
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
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
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332

Frequently Asked Questions

What is the IUPAC name of [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(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) is [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is CC(=O)NC1C(Cc2ccccc2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is KYQRHGGLDHSNBB-HCLAIEGFSA-N. The full InChI is InChI=1S/C29H29NO6/c1-19(31)30-25-23(17-20-11-5-2-6-12-20)34-24-18-33-29(22-15-9-4-10-16-22)36-26(24)27(25)35-28(32)21-13-7-3-8-14-21/h2-16,23-27,29H,17-18H2,1H3,(H,30,31)/t23?,24?,25?,26-,27+,29?/m0/s1.
What are the key properties of [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 487.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 59343782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).