(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one

C21H29NO4 — CID 102418204

IUPAC(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one
SMILESC[C@@H]([C@@H](CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H29NO4/c1-14(22(25)26)17(15-8-6-5-7-9-15)12-18(23)21(24)13-16-10-11-20(21,4)19(16,2)3/h5-9,14,16-17,24H,10-13H2,1-4H3/t14-,16+,17+,20+,21-/m0/s1
InChIKeyZUIZFHVEVWKFPB-UULNXAQQSA-N
MW359.47 g/mol
LogP3.97
Rot. Bonds6

About (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one

(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one (PubChem CID 102418204) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one.

Molecular Properties

Compound Name(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one
PubChem CID102418204
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one
SMILESC[C@@H]([C@@H](CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H29NO4/c1-14(22(25)26)17(15-8-6-5-7-9-15)12-18(23)21(24)13-16-10-11-20(21,4)19(16,2)3/h5-9,14,16-17,24H,10-13H2,1-4H3/t14-,16+,17+,20+,21-/m0/s1
InChIKeyZUIZFHVEVWKFPB-UULNXAQQSA-N
XLogP3.97
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one with MolForge

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Related Compounds

(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
CID 11800246
(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
CID 11295801
(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841
(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10973128
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10620074
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198515
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
(3S,4S)-4-nitro-3-phenylpentanal
CID 102374569
(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
CID 150437541
(2R)-2-hydroxy-N,N-dimethyl-2-(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 70252297
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
CID 141410089

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one?
The IUPAC name of (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one (CID 102418204) is (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one.
What is the SMILES notation for (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one?
The canonical SMILES for (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one is C[C@@H]([C@@H](CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one?
The InChIKey is ZUIZFHVEVWKFPB-UULNXAQQSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14(22(25)26)17(15-8-6-5-7-9-15)12-18(23)21(24)13-16-10-11-20(21,4)19(16,2)3/h5-9,14,16-17,24H,10-13H2,1-4H3/t14-,16+,17+,20+,21-/m0/s1.
What are the key properties of (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one?
(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one has a molecular weight of 359.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one is sourced from PubChem (CID 102418204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).