[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate

C26H28N2O12 — CID 98528602

IUPAC[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
SMILESCC1(C)OC[C@@H]([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C26H28N2O12/c1-25(2)35-13-19(39-25)21(37-23(29)15-5-9-17(10-6-15)27(31)32)22(20-14-36-26(3,4)40-20)38-24(30)16-7-11-18(12-8-16)28(33)34/h5-12,19-22H,13-14H2,1-4H3/t19-,20+,21-,22-/m1/s1
InChIKeyHRIWUCPABXLWNN-CIAFKFPVSA-N
MW560.51 g/mol
LogP3.56
Rot. Bonds9

About [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate

[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate (PubChem CID 98528602) has the molecular formula C26H28N2O12 and a molecular weight of 560.51 g/mol. Its IUPAC name is [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
PubChem CID98528602
Molecular FormulaC26H28N2O12
Molecular Weight560.51 g/mol
Exact Mass560.16
IUPAC Name[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
SMILESCC1(C)OC[C@@H]([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C26H28N2O12/c1-25(2)35-13-19(39-25)21(37-23(29)15-5-9-17(10-6-15)27(31)32)22(20-14-36-26(3,4)40-20)38-24(30)16-7-11-18(12-8-16)28(33)34/h5-12,19-22H,13-14H2,1-4H3/t19-,20+,21-,22-/m1/s1
InChIKeyHRIWUCPABXLWNN-CIAFKFPVSA-N
XLogP3.56
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
CID 102439479
[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
CID 11110440
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
CID 138675109
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
CID 71339650
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
CID 11490543
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate?
The IUPAC name of [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate (CID 98528602) is [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate is CC1(C)OC[C@@H]([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate?
The InChIKey is HRIWUCPABXLWNN-CIAFKFPVSA-N. The full InChI is InChI=1S/C26H28N2O12/c1-25(2)35-13-19(39-25)21(37-23(29)15-5-9-17(10-6-15)27(31)32)22(20-14-36-26(3,4)40-20)38-24(30)16-7-11-18(12-8-16)28(33)34/h5-12,19-22H,13-14H2,1-4H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate?
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate has a molecular weight of 560.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate is sourced from PubChem (CID 98528602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).