[(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate

C22H28N2O7 — CID 44558964

IUPAC[(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate
SMILESCC1(C)C[C@H]2[C@@H](CC[C@@]2(C)O)[C@]2(C)CC2[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O7/c1-20(2)10-16-15(5-6-22(16,4)26)21(3)11-17(21)18(20)31-19(25)12-7-13(23(27)28)9-14(8-12)24(29)30/h7-9,15-18,26H,5-6,10-11H2,1-4H3/t15-,16+,17?,18-,21+,22-/m1/s1
InChIKeyMWHWKBGSBYCHGS-YCKLBQCKSA-N
MW432.47 g/mol
LogP4.26
Rot. Bonds4

About [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate

[(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate (PubChem CID 44558964) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate
PubChem CID44558964
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name[(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate
SMILESCC1(C)C[C@H]2[C@@H](CC[C@@]2(C)O)[C@]2(C)CC2[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O7/c1-20(2)10-16-15(5-6-22(16,4)26)21(3)11-17(21)18(20)31-19(25)12-7-13(23(27)28)9-14(8-12)24(29)30/h7-9,15-18,26H,5-6,10-11H2,1-4H3/t15-,16+,17?,18-,21+,22-/m1/s1
InChIKeyMWHWKBGSBYCHGS-YCKLBQCKSA-N
XLogP4.26
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate (CID 44558964) is [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate is CC1(C)C[C@H]2[C@@H](CC[C@@]2(C)O)[C@]2(C)CC2[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate?
The InChIKey is MWHWKBGSBYCHGS-YCKLBQCKSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-20(2)10-16-15(5-6-22(16,4)26)21(3)11-17(21)18(20)31-19(25)12-7-13(23(27)28)9-14(8-12)24(29)30/h7-9,15-18,26H,5-6,10-11H2,1-4H3/t15-,16+,17?,18-,21+,22-/m1/s1.
What are the key properties of [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate?
[(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate has a molecular weight of 432.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,7aR,7bS)-5-hydroxy-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-2-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 44558964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).