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

C22H25NO7 — CID 102354439

IUPAC(2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCOc1cc([C@H](C[N+](=O)[O-])[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)ccc1O
InChIInChI=1S/C22H25NO7/c1-21(2,3)20-29-19(25)22(30-20,15-8-6-5-7-9-15)16(13-23(26)27)14-10-11-17(24)18(12-14)28-4/h5-12,16,20,24H,13H2,1-4H3/t16-,20+,22+/m0/s1
InChIKeyWTVGMBHKPGTFKV-SAWYMBPVSA-N
MW415.44 g/mol
LogP3.60
Rot. Bonds6

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

(2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one (PubChem CID 102354439) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
PubChem CID102354439
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCOc1cc([C@H](C[N+](=O)[O-])[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)ccc1O
InChIInChI=1S/C22H25NO7/c1-21(2,3)20-29-19(25)22(30-20,15-8-6-5-7-9-15)16(13-23(26)27)14-10-11-17(24)18(12-14)28-4/h5-12,16,20,24H,13H2,1-4H3/t16-,20+,22+/m0/s1
InChIKeyWTVGMBHKPGTFKV-SAWYMBPVSA-N
XLogP3.60
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 11189586
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 102084485
2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione
CID 101353890
(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
S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 134111851
5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 174783340
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one (CID 102354439) is (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one is COc1cc([C@H](C[N+](=O)[O-])[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)ccc1O.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is WTVGMBHKPGTFKV-SAWYMBPVSA-N. The full InChI is InChI=1S/C22H25NO7/c1-21(2,3)20-29-19(25)22(30-20,15-8-6-5-7-9-15)16(13-23(26)27)14-10-11-17(24)18(12-14)28-4/h5-12,16,20,24H,13H2,1-4H3/t16-,20+,22+/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 415.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 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-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 102354439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).