[(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene

C28H39NO8 — CID 10029565

IUPAC[(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene
SMILESCCOC(C)OC[C@H]1C([N+](=O)[O-])[C@H](OC(C)OCC)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H39NO8/c1-5-32-20(3)34-19-24-25(29(30)31)27(37-21(4)33-6-2)28(36-18-23-15-11-8-12-16-23)26(24)35-17-22-13-9-7-10-14-22/h7-16,20-21,24-28H,5-6,17-19H2,1-4H3/t20?,21?,24-,25?,26+,27-,28-/m0/s1
InChIKeyMBZDJEFYXOGHKI-SBOFCNMWSA-N
MW517.62 g/mol
LogP4.60
Rot. Bonds16

About [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene

[(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene (PubChem CID 10029565) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene.

Molecular Properties

Compound Name[(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene
PubChem CID10029565
Molecular FormulaC28H39NO8
Molecular Weight517.62 g/mol
Exact Mass517.27
IUPAC Name[(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene
SMILESCCOC(C)OC[C@H]1C([N+](=O)[O-])[C@H](OC(C)OCC)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H39NO8/c1-5-32-20(3)34-19-24-25(29(30)31)27(37-21(4)33-6-2)28(36-18-23-15-11-8-12-16-23)26(24)35-17-22-13-9-7-10-14-22/h7-16,20-21,24-28H,5-6,17-19H2,1-4H3/t20?,21?,24-,25?,26+,27-,28-/m0/s1
InChIKeyMBZDJEFYXOGHKI-SBOFCNMWSA-N
XLogP4.60
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene?
The IUPAC name of [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene (CID 10029565) is [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene.
What is the SMILES notation for [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene?
The canonical SMILES for [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene is CCOC(C)OC[C@H]1C([N+](=O)[O-])[C@H](OC(C)OCC)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene?
The InChIKey is MBZDJEFYXOGHKI-SBOFCNMWSA-N. The full InChI is InChI=1S/C28H39NO8/c1-5-32-20(3)34-19-24-25(29(30)31)27(37-21(4)33-6-2)28(36-18-23-15-11-8-12-16-23)26(24)35-17-22-13-9-7-10-14-22/h7-16,20-21,24-28H,5-6,17-19H2,1-4H3/t20?,21?,24-,25?,26+,27-,28-/m0/s1.
What are the key properties of [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene?
[(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene has a molecular weight of 517.62 g/mol, XLogP of 4.60, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S)-4-(1-ethoxyethoxy)-2-(1-ethoxyethoxymethyl)-3-nitro-5-phenylmethoxycyclopentyl]oxymethylbenzene is sourced from PubChem (CID 10029565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).