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

C18H24N2O8 — CID 99976128

IUPACN-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccc([N+](=O)[O-])cc2)O[C@H]2COC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C18H24N2O8/c1-10(21)19-14-15(22)16-13(9-26-18(2,3)28-16)27-17(14)25-8-11-4-6-12(7-5-11)20(23)24/h4-7,13-17,22H,8-9H2,1-3H3,(H,19,21)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyOOFFXOCMFXFNIN-BQJWPVKWSA-N
MW396.40 g/mol
LogP0.85
Rot. Bonds5

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

N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 99976128) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID99976128
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC NameN-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccc([N+](=O)[O-])cc2)O[C@H]2COC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C18H24N2O8/c1-10(21)19-14-15(22)16-13(9-26-18(2,3)28-16)27-17(14)25-8-11-4-6-12(7-5-11)20(23)24/h4-7,13-17,22H,8-9H2,1-3H3,(H,19,21)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyOOFFXOCMFXFNIN-BQJWPVKWSA-N
XLogP0.85
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 99976128) is N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@H]1[C@H](OCc2ccc([N+](=O)[O-])cc2)O[C@H]2COC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is OOFFXOCMFXFNIN-BQJWPVKWSA-N. The full InChI is InChI=1S/C18H24N2O8/c1-10(21)19-14-15(22)16-13(9-26-18(2,3)28-16)27-17(14)25-8-11-4-6-12(7-5-11)20(23)24/h4-7,13-17,22H,8-9H2,1-3H3,(H,19,21)/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 396.40 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 99976128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).