[(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate

C18H22N2O8 — CID 102317727

IUPAC[(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate
SMILESCC(C)[C@H]1[C@H]2OCCC[C@H]2OC[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O8/c1-10(2)16-15(9-27-14-4-3-5-26-17(14)16)28-18(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h6-8,10,14-17H,3-5,9H2,1-2H3/t14-,15-,16-,17+/m1/s1
InChIKeyCLPQZGLFUCAJNQ-VQHPVUNQSA-N
MW394.38 g/mol
LogP2.88
Rot. Bonds5

About [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate

[(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate (PubChem CID 102317727) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate
PubChem CID102317727
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name[(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate
SMILESCC(C)[C@H]1[C@H]2OCCC[C@H]2OC[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O8/c1-10(2)16-15(9-27-14-4-3-5-26-17(14)16)28-18(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h6-8,10,14-17H,3-5,9H2,1-2H3/t14-,15-,16-,17+/m1/s1
InChIKeyCLPQZGLFUCAJNQ-VQHPVUNQSA-N
XLogP2.88
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
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'}

Analyze [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate 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

[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
CID 163549824
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
CID 11113382
[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
CID 101076184
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
CID 611290
1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80780888
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate (CID 102317727) is [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate is CC(C)[C@H]1[C@H]2OCCC[C@H]2OC[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate?
The InChIKey is CLPQZGLFUCAJNQ-VQHPVUNQSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-10(2)16-15(9-27-14-4-3-5-26-17(14)16)28-18(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h6-8,10,14-17H,3-5,9H2,1-2H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate?
[(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate has a molecular weight of 394.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 102317727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).