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

C22H25NO6 — CID 101232084

IUPAC2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide
SMILESO=C(C[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O)NOCc1ccccc1
InChIInChI=1S/C22H25NO6/c24-19(23-28-12-15-7-3-1-4-8-15)11-17-13-26-18-14-27-22(29-21(18)20(17)25)16-9-5-2-6-10-16/h1-10,17-18,20-22,25H,11-14H2,(H,23,24)/t17-,18+,20+,21+,22?/m0/s1
InChIKeyCGKUILJRPYMYFR-YIGDCSIHSA-N
MW399.44 g/mol
LogP2.11
Rot. Bonds6

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

2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide (PubChem CID 101232084) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide.

Molecular Properties

Compound Name2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide
PubChem CID101232084
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide
SMILESO=C(C[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O)NOCc1ccccc1
InChIInChI=1S/C22H25NO6/c24-19(23-28-12-15-7-3-1-4-8-15)11-17-13-26-18-14-27-22(29-21(18)20(17)25)16-9-5-2-6-10-16/h1-10,17-18,20-22,25H,11-14H2,(H,23,24)/t17-,18+,20+,21+,22?/m0/s1
InChIKeyCGKUILJRPYMYFR-YIGDCSIHSA-N
XLogP2.11
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11256840
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2R,4aR,7S,8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58060719
benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate
CID 154726109
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
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
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide?
The IUPAC name of 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide (CID 101232084) is 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide.
What is the SMILES notation for 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide?
The canonical SMILES for 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide is O=C(C[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O)NOCc1ccccc1.
What is the InChIKey of 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide?
The InChIKey is CGKUILJRPYMYFR-YIGDCSIHSA-N. The full InChI is InChI=1S/C22H25NO6/c24-19(23-28-12-15-7-3-1-4-8-15)11-17-13-26-18-14-27-22(29-21(18)20(17)25)16-9-5-2-6-10-16/h1-10,17-18,20-22,25H,11-14H2,(H,23,24)/t17-,18+,20+,21+,22?/m0/s1.
What are the key properties of 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide?
2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide has a molecular weight of 399.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide is sourced from PubChem (CID 101232084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).