[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate

C24H26O5 — CID 163635230

IUPAC[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate
SMILESCC[C@@H]1O[C@@H](C)C(OC(=O)c2ccccc2)C2C(OC(=O)c3ccccc3)C21C
InChIInChI=1S/C24H26O5/c1-4-18-24(3)19(21(24)29-23(26)17-13-9-6-10-14-17)20(15(2)27-18)28-22(25)16-11-7-5-8-12-16/h5-15,18-21H,4H2,1-3H3/t15-,18-,19?,20?,21?,24?/m0/s1
InChIKeyHZMZZJVNYIAOCD-HEVSYYBHSA-N
MW394.47 g/mol
LogP4.27
Rot. Bonds5

About [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate

[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate (PubChem CID 163635230) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate
PubChem CID163635230
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate
SMILESCC[C@@H]1O[C@@H](C)C(OC(=O)c2ccccc2)C2C(OC(=O)c3ccccc3)C21C
InChIInChI=1S/C24H26O5/c1-4-18-24(3)19(21(24)29-23(26)17-13-9-6-10-14-17)20(15(2)27-18)28-22(25)16-11-7-5-8-12-16/h5-15,18-21H,4H2,1-3H3/t15-,18-,19?,20?,21?,24?/m0/s1
InChIKeyHZMZZJVNYIAOCD-HEVSYYBHSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate?
The IUPAC name of [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate (CID 163635230) is [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate.
What is the SMILES notation for [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate?
The canonical SMILES for [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate is CC[C@@H]1O[C@@H](C)C(OC(=O)c2ccccc2)C2C(OC(=O)c3ccccc3)C21C.
What is the InChIKey of [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate?
The InChIKey is HZMZZJVNYIAOCD-HEVSYYBHSA-N. The full InChI is InChI=1S/C24H26O5/c1-4-18-24(3)19(21(24)29-23(26)17-13-9-6-10-14-17)20(15(2)27-18)28-22(25)16-11-7-5-8-12-16/h5-15,18-21H,4H2,1-3H3/t15-,18-,19?,20?,21?,24?/m0/s1.
What are the key properties of [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate?
[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate has a molecular weight of 394.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate is sourced from PubChem (CID 163635230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).