[2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate

C18H22O5 — CID 163188798

IUPAC[2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1ccc(OC(=O)C(C)C)cc1[C@H]1O[C@@H]1C
InChIInChI=1S/C18H22O5/c1-6-11(4)18(20)23-15-8-7-13(22-17(19)10(2)3)9-14(15)16-12(5)21-16/h6-10,12,16H,1-5H3/b11-6-/t12-,16+/m1/s1
InChIKeyFOVBSXKQAYLJKF-CLYSGXADSA-N
MW318.37 g/mol
LogP3.58
Rot. Bonds5

About [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate

[2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate (PubChem CID 163188798) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate
PubChem CID163188798
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1ccc(OC(=O)C(C)C)cc1[C@H]1O[C@@H]1C
InChIInChI=1S/C18H22O5/c1-6-11(4)18(20)23-15-8-7-13(22-17(19)10(2)3)9-14(15)16-12(5)21-16/h6-10,12,16H,1-5H3/b11-6-/t12-,16+/m1/s1
InChIKeyFOVBSXKQAYLJKF-CLYSGXADSA-N
XLogP3.58
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate (CID 163188798) is [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)Oc1ccc(OC(=O)C(C)C)cc1[C@H]1O[C@@H]1C.
What is the InChIKey of [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
The InChIKey is FOVBSXKQAYLJKF-CLYSGXADSA-N. The full InChI is InChI=1S/C18H22O5/c1-6-11(4)18(20)23-15-8-7-13(22-17(19)10(2)3)9-14(15)16-12(5)21-16/h6-10,12,16H,1-5H3/b11-6-/t12-,16+/m1/s1.
What are the key properties of [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
[2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R)-3-methyloxiran-2-yl]-4-(2-methylpropanoyloxy)phenyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163188798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).