[(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate

C21H28O7 — CID 167192006

IUPAC[(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate
SMILESCC[C@]1(C(OC(C)=O)[C@@H](COC)OC(C)=O)CC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H28O7/c1-5-21(19(27-15(3)23)17(13-25-4)26-14(2)22)12-11-18(21)28-20(24)16-9-7-6-8-10-16/h6-10,17-19H,5,11-13H2,1-4H3/t17-,18-,19?,21+/m1/s1
InChIKeyZONLBPTXJSQCDV-WMTOPVJLSA-N
MW392.45 g/mol
LogP2.91
Rot. Bonds9

About [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate

[(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate (PubChem CID 167192006) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate
PubChem CID167192006
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate
SMILESCC[C@]1(C(OC(C)=O)[C@@H](COC)OC(C)=O)CC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H28O7/c1-5-21(19(27-15(3)23)17(13-25-4)26-14(2)22)12-11-18(21)28-20(24)16-9-7-6-8-10-16/h6-10,17-19H,5,11-13H2,1-4H3/t17-,18-,19?,21+/m1/s1
InChIKeyZONLBPTXJSQCDV-WMTOPVJLSA-N
XLogP2.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate?
The IUPAC name of [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate (CID 167192006) is [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate.
What is the SMILES notation for [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate?
The canonical SMILES for [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate is CC[C@]1(C(OC(C)=O)[C@@H](COC)OC(C)=O)CC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate?
The InChIKey is ZONLBPTXJSQCDV-WMTOPVJLSA-N. The full InChI is InChI=1S/C21H28O7/c1-5-21(19(27-15(3)23)17(13-25-4)26-14(2)22)12-11-18(21)28-20(24)16-9-7-6-8-10-16/h6-10,17-19H,5,11-13H2,1-4H3/t17-,18-,19?,21+/m1/s1.
What are the key properties of [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate?
[(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate has a molecular weight of 392.45 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2R)-1,2-diacetyloxy-3-methoxypropyl]-2-ethylcyclobutyl] benzoate is sourced from PubChem (CID 167192006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).