(3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine

C27H32N2O8 — CID 100953302

IUPAC(3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3ON(Cc4ccccc4)[C@H](c4ccccc4)[C@@H]3[N+](=O)[O-])O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C27H32N2O8/c1-26(2)33-22-21(32-25-24(23(22)34-26)35-27(3,4)36-25)20-19(29(30)31)18(17-13-9-6-10-14-17)28(37-20)15-16-11-7-5-8-12-16/h5-14,18-25H,15H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-/m1/s1
InChIKeyXEIKILVNSWWUEG-KEZXODKSSA-N
MW512.56 g/mol
LogP3.59
Rot. Bonds5

About (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine

(3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine (PubChem CID 100953302) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine.

Molecular Properties

Compound Name(3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
PubChem CID100953302
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name(3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3ON(Cc4ccccc4)[C@H](c4ccccc4)[C@@H]3[N+](=O)[O-])O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C27H32N2O8/c1-26(2)33-22-21(32-25-24(23(22)34-26)35-27(3,4)36-25)20-19(29(30)31)18(17-13-9-6-10-14-17)28(37-20)15-16-11-7-5-8-12-16/h5-14,18-25H,15H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-/m1/s1
InChIKeyXEIKILVNSWWUEG-KEZXODKSSA-N
XLogP3.59
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
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'}

Analyze (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine with MolForge

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Related Compounds

[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine
CID 134923903
2-benzyl-4-nitro-5-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 134925199
2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 134925200
3-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine
CID 134925201
[(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate
CID 135013723
[(2R,5S)-3-acetyloxy-4-azido-5-[(5R)-2-benzyl-4-nitro-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate
CID 135013724
(1R,2S,6R,9R,10R,14R)-3-benzyl-9,12,12-trimethyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
CID 10970083
(1S,2R)-N,N-dibenzyl-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine
CID 11145497
[(3S,5R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11385729
[(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol
CID 16752925
(3S,4S,5R)-2-benzyl-4-nitro-5-phenyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 21601041

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?
The IUPAC name of (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine (CID 100953302) is (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine.
What is the SMILES notation for (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?
The canonical SMILES for (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine is CC1(C)O[C@H]2[C@@H]([C@H]3ON(Cc4ccccc4)[C@H](c4ccccc4)[C@@H]3[N+](=O)[O-])O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?
The InChIKey is XEIKILVNSWWUEG-KEZXODKSSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-26(2)33-22-21(32-25-24(23(22)34-26)35-27(3,4)36-25)20-19(29(30)31)18(17-13-9-6-10-14-17)28(37-20)15-16-11-7-5-8-12-16/h5-14,18-25H,15H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine?
(3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine has a molecular weight of 512.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine is sourced from PubChem (CID 100953302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).