bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)

C80H84N4O16 — CID 139092664

IUPACbis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)
SMILESCC(C)C[C@@]1(c2ccccc2)C(=O)OC[C@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@@]1(c2ccccc2)C(=O)OC[C@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@]1(c2ccccc2)C(=O)OC[C@@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@]1(c2ccccc2)C(=O)OC[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/4C20H21NO4/c4*1-14(2)12-20(16-6-4-3-5-7-16)18(13-25-19(20)22)15-8-10-17(11-9-15)21(23)24/h4*3-11,14,18H,12-13H2,1-2H3/t4*18-,20-/m1100/s1
InChIKeyDIOPGBJUFIMNBN-PVPFRKDOSA-N
MW1357.56 g/mol
LogP16.88
Rot. Bonds20

About bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)

bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one) (PubChem CID 139092664) has the molecular formula C80H84N4O16 and a molecular weight of 1357.56 g/mol. Its IUPAC name is bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one).

Molecular Properties

Compound Namebis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)
PubChem CID139092664
Molecular FormulaC80H84N4O16
Molecular Weight1357.56 g/mol
Exact Mass1356.59
IUPAC Namebis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)
SMILESCC(C)C[C@@]1(c2ccccc2)C(=O)OC[C@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@@]1(c2ccccc2)C(=O)OC[C@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@]1(c2ccccc2)C(=O)OC[C@@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@]1(c2ccccc2)C(=O)OC[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/4C20H21NO4/c4*1-14(2)12-20(16-6-4-3-5-7-16)18(13-25-19(20)22)15-8-10-17(11-9-15)21(23)24/h4*3-11,14,18H,12-13H2,1-2H3/t4*18-,20-/m1100/s1
InChIKeyDIOPGBJUFIMNBN-PVPFRKDOSA-N
XLogP16.88
TPSA277.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.56
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)-4-(2-nitrophenyl)-3-phenyloxolan-2-one
CID 78152635
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(4R)-4-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 12065059
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
CID 10264737
6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
CID 5324023
dimethyl-(4-nitrophenyl)-phenylphosphanium
CID 140606508

Frequently Asked Questions

What is the IUPAC name of bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)?
The IUPAC name of bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one) (CID 139092664) is bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one).
What is the SMILES notation for bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)?
The canonical SMILES for bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one) is CC(C)C[C@@]1(c2ccccc2)C(=O)OC[C@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@@]1(c2ccccc2)C(=O)OC[C@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@]1(c2ccccc2)C(=O)OC[C@@H]1c1ccc([N+](=O)[O-])cc1.CC(C)C[C@]1(c2ccccc2)C(=O)OC[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)?
The InChIKey is DIOPGBJUFIMNBN-PVPFRKDOSA-N. The full InChI is InChI=1S/4C20H21NO4/c4*1-14(2)12-20(16-6-4-3-5-7-16)18(13-25-19(20)22)15-8-10-17(11-9-15)21(23)24/h4*3-11,14,18H,12-13H2,1-2H3/t4*18-,20-/m1100/s1.
What are the key properties of bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one)?
bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one) has a molecular weight of 1357.56 g/mol, XLogP of 16.88, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R,4S)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one);bis((3S,4R)-3-(2-methylpropyl)-4-(4-nitrophenyl)-3-phenyloxolan-2-one) is sourced from PubChem (CID 139092664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).