[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C18H21NO10 — CID 102574234

IUPAC[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCO[C@H]1O[C@@H]2COC(c3ccc([N+](=O)[O-])cc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21NO10/c1-9(20)26-15-14-13(28-18(24-3)16(15)27-10(2)21)8-25-17(29-14)11-4-6-12(7-5-11)19(22)23/h4-7,13-18H,8H2,1-3H3/t13-,14-,15+,16-,17?,18+/m1/s1
InChIKeyDZHBTKRHJSKQHX-AOXRCQJJSA-N
MW411.36 g/mol
LogP1.24
Rot. Bonds5

About [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 102574234) has the molecular formula C18H21NO10 and a molecular weight of 411.36 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID102574234
Molecular FormulaC18H21NO10
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCO[C@H]1O[C@@H]2COC(c3ccc([N+](=O)[O-])cc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21NO10/c1-9(20)26-15-14-13(28-18(24-3)16(15)27-10(2)21)8-25-17(29-14)11-4-6-12(7-5-11)19(22)23/h4-7,13-18H,8H2,1-3H3/t13-,14-,15+,16-,17?,18+/m1/s1
InChIKeyDZHBTKRHJSKQHX-AOXRCQJJSA-N
XLogP1.24
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101080976
(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11056504
[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 132532524
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-(3-chlorophenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11524167
(4aR,6S,7R,8S,8aR)-7-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 139367029
(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134864765
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 102239262
(4aR,6S,7R,8R,8aS)-8-methoxy-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 10453780
[(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
[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102081757
[(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
[(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11376991

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 102574234) is [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CO[C@H]1O[C@@H]2COC(c3ccc([N+](=O)[O-])cc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is DZHBTKRHJSKQHX-AOXRCQJJSA-N. The full InChI is InChI=1S/C18H21NO10/c1-9(20)26-15-14-13(28-18(24-3)16(15)27-10(2)21)8-25-17(29-14)11-4-6-12(7-5-11)19(22)23/h4-7,13-18H,8H2,1-3H3/t13-,14-,15+,16-,17?,18+/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 411.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 102574234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).