tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate

C32H35FN2O9 — CID 177419476

IUPACtert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate
SMILESCOc1ccc([C@@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@@](O)(C(=O)OC(C)(C)C)[C@@H]2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C32H35FN2O9/c1-31(2,3)44-30(36)32(37)25(18-19-6-12-22(33)13-7-19)26(20-8-14-23(42-4)15-9-20)28(34(38)39)27(29(32)35(40)41)21-10-16-24(43-5)17-11-21/h6-17,25-29,37H,18H2,1-5H3/t25-,26+,27-,28+,29+,32-/m1/s1
InChIKeyVXQBDZUYPQKHOY-SALYQJGLSA-N
MW610.64 g/mol
LogP4.95
Rot. Bonds9

About tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate

tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate (PubChem CID 177419476) has the molecular formula C32H35FN2O9 and a molecular weight of 610.64 g/mol. Its IUPAC name is tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate
PubChem CID177419476
Molecular FormulaC32H35FN2O9
Molecular Weight610.64 g/mol
Exact Mass610.23
IUPAC Nametert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate
SMILESCOc1ccc([C@@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@@](O)(C(=O)OC(C)(C)C)[C@@H]2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C32H35FN2O9/c1-31(2,3)44-30(36)32(37)25(18-19-6-12-22(33)13-7-19)26(20-8-14-23(42-4)15-9-20)28(34(38)39)27(29(32)35(40)41)21-10-16-24(43-5)17-11-21/h6-17,25-29,37H,18H2,1-5H3/t25-,26+,27-,28+,29+,32-/m1/s1
InChIKeyVXQBDZUYPQKHOY-SALYQJGLSA-N
XLogP4.95
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 54.95
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate (CID 177419476) is tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate is COc1ccc([C@@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@@](O)(C(=O)OC(C)(C)C)[C@@H]2Cc2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate?
The InChIKey is VXQBDZUYPQKHOY-SALYQJGLSA-N. The full InChI is InChI=1S/C32H35FN2O9/c1-31(2,3)44-30(36)32(37)25(18-19-6-12-22(33)13-7-19)26(20-8-14-23(42-4)15-9-20)28(34(38)39)27(29(32)35(40)41)21-10-16-24(43-5)17-11-21/h6-17,25-29,37H,18H2,1-5H3/t25-,26+,27-,28+,29+,32-/m1/s1.
What are the key properties of tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate?
tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate has a molecular weight of 610.64 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate is sourced from PubChem (CID 177419476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).