[(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate

C25H27NO9 — CID 71751053

IUPAC[(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC3(CCCCC3)O[C@@H]12)c1ccccc1
InChIInChI=1S/C25H27NO9/c27-20-22(34-23(28)16-7-3-1-4-8-16)21-19(15-31-25(35-21)13-5-2-6-14-25)33-24(20)32-18-11-9-17(10-12-18)26(29)30/h1,3-4,7-12,19-22,24,27H,2,5-6,13-15H2/t19-,20+,21-,22-,24-/m1/s1
InChIKeyRVVIQVXUQHZOPI-AQKHVRLOSA-N
MW485.49 g/mol
LogP3.36
Rot. Bonds5

About [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate

[(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate (PubChem CID 71751053) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate.

Molecular Properties

Compound Name[(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate
PubChem CID71751053
Molecular FormulaC25H27NO9
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name[(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC3(CCCCC3)O[C@@H]12)c1ccccc1
InChIInChI=1S/C25H27NO9/c27-20-22(34-23(28)16-7-3-1-4-8-16)21-19(15-31-25(35-21)13-5-2-6-14-25)33-24(20)32-18-11-9-17(10-12-18)26(29)30/h1,3-4,7-12,19-22,24,27H,2,5-6,13-15H2/t19-,20+,21-,22-,24-/m1/s1
InChIKeyRVVIQVXUQHZOPI-AQKHVRLOSA-N
XLogP3.36
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate with MolForge

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Related Compounds

[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate
CID 3421205
[3,4,5-triacetyloxy-6-[7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxyoxan-2-yl]methyl acetate
CID 4306690
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7392778
N-[(4aR,6R,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11901342
(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
[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
CID 14775015
(2R,4aS,6R,7S,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 125463250
[(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
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
(4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
CID 102466527
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71307226

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate?
The IUPAC name of [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate (CID 71751053) is [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate.
What is the SMILES notation for [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate?
The canonical SMILES for [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate is O=C(O[C@@H]1[C@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC3(CCCCC3)O[C@@H]12)c1ccccc1.
What is the InChIKey of [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate?
The InChIKey is RVVIQVXUQHZOPI-AQKHVRLOSA-N. The full InChI is InChI=1S/C25H27NO9/c27-20-22(34-23(28)16-7-3-1-4-8-16)21-19(15-31-25(35-21)13-5-2-6-14-25)33-24(20)32-18-11-9-17(10-12-18)26(29)30/h1,3-4,7-12,19-22,24,27H,2,5-6,13-15H2/t19-,20+,21-,22-,24-/m1/s1.
What are the key properties of [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate?
[(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate has a molecular weight of 485.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7S,8R,8aR)-7-hydroxy-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl] benzoate is sourced from PubChem (CID 71751053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).