phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate

C22H30O4 — CID 44518437

IUPACphenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate
SMILESC/C(=C\CC(=O)Oc1ccccc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C22H30O4/c1-16(11-13-20(23)24-17-8-6-5-7-9-17)10-12-19-22(4,26-19)15-14-18-21(2,3)25-18/h5-9,11,18-19H,10,12-15H2,1-4H3/b16-11+/t18-,19-,22-/m1/s1
InChIKeyVEEUIGYSVSQALB-FRMBZEGZSA-N
MW358.48 g/mol
LogP4.82
Rot. Bonds9

About phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate

phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate (PubChem CID 44518437) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate.

Molecular Properties

Compound Namephenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate
PubChem CID44518437
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namephenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate
SMILESC/C(=C\CC(=O)Oc1ccccc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C22H30O4/c1-16(11-13-20(23)24-17-8-6-5-7-9-17)10-12-19-22(4,26-19)15-14-18-21(2,3)25-18/h5-9,11,18-19H,10,12-15H2,1-4H3/b16-11+/t18-,19-,22-/m1/s1
InChIKeyVEEUIGYSVSQALB-FRMBZEGZSA-N
XLogP4.82
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate?
The IUPAC name of phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate (CID 44518437) is phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate.
What is the SMILES notation for phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate?
The canonical SMILES for phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate is C/C(=C\CC(=O)Oc1ccccc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate?
The InChIKey is VEEUIGYSVSQALB-FRMBZEGZSA-N. The full InChI is InChI=1S/C22H30O4/c1-16(11-13-20(23)24-17-8-6-5-7-9-17)10-12-19-22(4,26-19)15-14-18-21(2,3)25-18/h5-9,11,18-19H,10,12-15H2,1-4H3/b16-11+/t18-,19-,22-/m1/s1.
What are the key properties of phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate?
phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate has a molecular weight of 358.48 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate is sourced from PubChem (CID 44518437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).