(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one

C23H27NO7 — CID 11189586

IUPAC(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCOc1ccc([C@H](C[N+](=O)[O-])[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)cc1OC
InChIInChI=1S/C23H27NO7/c1-22(2,3)21-30-20(25)23(31-21,16-9-7-6-8-10-16)17(14-24(26)27)15-11-12-18(28-4)19(13-15)29-5/h6-13,17,21H,14H2,1-5H3/t17-,21+,23+/m0/s1
InChIKeyVLMQFONDUZGOME-AMHTUMDSSA-N
MW429.47 g/mol
LogP3.91
Rot. Bonds7

About (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one (PubChem CID 11189586) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
PubChem CID11189586
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCOc1ccc([C@H](C[N+](=O)[O-])[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)cc1OC
InChIInChI=1S/C23H27NO7/c1-22(2,3)21-30-20(25)23(31-21,16-9-7-6-8-10-16)17(14-24(26)27)15-11-12-18(28-4)19(13-15)29-5/h6-13,17,21H,14H2,1-5H3/t17-,21+,23+/m0/s1
InChIKeyVLMQFONDUZGOME-AMHTUMDSSA-N
XLogP3.91
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 102354439
(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 102084485
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
CID 1107526
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate
CID 54290827
3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine
CID 2327389
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
CID 13020595

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one (CID 11189586) is (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one is COc1ccc([C@H](C[N+](=O)[O-])[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)cc1OC.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is VLMQFONDUZGOME-AMHTUMDSSA-N. The full InChI is InChI=1S/C23H27NO7/c1-22(2,3)21-30-20(25)23(31-21,16-9-7-6-8-10-16)17(14-24(26)27)15-11-12-18(28-4)19(13-15)29-5/h6-13,17,21H,14H2,1-5H3/t17-,21+,23+/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 429.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 11189586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).