1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene

C22H28O2 — CID 134950304

IUPAC1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene
SMILESCOCOC[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H28O2/c1-22(2,3)18-12-10-17(11-13-18)21-19(14-24-15-23-4)20(21)16-8-6-5-7-9-16/h5-13,19-21H,14-15H2,1-4H3/t19-,20-,21+/m0/s1
InChIKeyWMFWELMVKXTGMR-PCCBWWKXSA-N
MW324.46 g/mol
LogP5.10
Rot. Bonds6

About 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene

1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene (PubChem CID 134950304) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene
PubChem CID134950304
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene
SMILESCOCOC[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H28O2/c1-22(2,3)18-12-10-17(11-13-18)21-19(14-24-15-23-4)20(21)16-8-6-5-7-9-16/h5-13,19-21H,14-15H2,1-4H3/t19-,20-,21+/m0/s1
InChIKeyWMFWELMVKXTGMR-PCCBWWKXSA-N
XLogP5.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene (CID 134950304) is 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene is COCOC[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene?
The InChIKey is WMFWELMVKXTGMR-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H28O2/c1-22(2,3)18-12-10-17(11-13-18)21-19(14-24-15-23-4)20(21)16-8-6-5-7-9-16/h5-13,19-21H,14-15H2,1-4H3/t19-,20-,21+/m0/s1.
What are the key properties of 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene?
1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene has a molecular weight of 324.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene is sourced from PubChem (CID 134950304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).