[(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene

C28H46NO5P — CID 98341770

IUPAC[(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C28H46NO5P/c1-19(2)24-14-12-21(5)16-26(24)33-35(32,28(18-29(30)31)23-10-8-7-9-11-23)34-27-17-22(6)13-15-25(27)20(3)4/h7-11,19-22,24-28H,12-18H2,1-6H3/t21-,22-,24+,25+,26+,27+,28+/m0/s1
InChIKeyVAMMHMBTLSBKCE-KPBQRPCKSA-N
MW507.65 g/mol
LogP8.15
Rot. Bonds10

About [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene

[(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene (PubChem CID 98341770) has the molecular formula C28H46NO5P and a molecular weight of 507.65 g/mol. Its IUPAC name is [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene.

Molecular Properties

Compound Name[(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene
PubChem CID98341770
Molecular FormulaC28H46NO5P
Molecular Weight507.65 g/mol
Exact Mass507.31
IUPAC Name[(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C28H46NO5P/c1-19(2)24-14-12-21(5)16-26(24)33-35(32,28(18-29(30)31)23-10-8-7-9-11-23)34-27-17-22(6)13-15-25(27)20(3)4/h7-11,19-22,24-28H,12-18H2,1-6H3/t21-,22-,24+,25+,26+,27+,28+/m0/s1
InChIKeyVAMMHMBTLSBKCE-KPBQRPCKSA-N
XLogP8.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]benzene
CID 40806317
N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline
CID 51447951
4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline
CID 124775061
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane
CID 23415856
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
CID 132512875
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol
CID 124771319
(R)-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethanol
CID 42223995

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene?
The IUPAC name of [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene (CID 98341770) is [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene.
What is the SMILES notation for [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene?
The canonical SMILES for [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene is CC(C)[C@H]1CC[C@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene?
The InChIKey is VAMMHMBTLSBKCE-KPBQRPCKSA-N. The full InChI is InChI=1S/C28H46NO5P/c1-19(2)24-14-12-21(5)16-26(24)33-35(32,28(18-29(30)31)23-10-8-7-9-11-23)34-27-17-22(6)13-15-25(27)20(3)4/h7-11,19-22,24-28H,12-18H2,1-6H3/t21-,22-,24+,25+,26+,27+,28+/m0/s1.
What are the key properties of [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene?
[(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene has a molecular weight of 507.65 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]benzene is sourced from PubChem (CID 98341770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).