[(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate

C18H24O6 — CID 10314944

IUPAC[(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
SMILESCOc1cc([C@@H]2O[C@@H]2COC(=O)C(C)C)ccc1OC(=O)C(C)C
InChIInChI=1S/C18H24O6/c1-10(2)17(19)22-9-15-16(23-15)12-6-7-13(14(8-12)21-5)24-18(20)11(3)4/h6-8,10-11,15-16H,9H2,1-5H3/t15-,16+/m1/s1
InChIKeyQQRAASDQOIKUHO-CVEARBPZSA-N
MW336.38 g/mol
LogP2.90
Rot. Bonds7

About [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate

[(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate (PubChem CID 10314944) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
PubChem CID10314944
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
SMILESCOc1cc([C@@H]2O[C@@H]2COC(=O)C(C)C)ccc1OC(=O)C(C)C
InChIInChI=1S/C18H24O6/c1-10(2)17(19)22-9-15-16(23-15)12-6-7-13(14(8-12)21-5)24-18(20)11(3)4/h6-8,10-11,15-16H,9H2,1-5H3/t15-,16+/m1/s1
InChIKeyQQRAASDQOIKUHO-CVEARBPZSA-N
XLogP2.90
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate (CID 10314944) is [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate is COc1cc([C@@H]2O[C@@H]2COC(=O)C(C)C)ccc1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The InChIKey is QQRAASDQOIKUHO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24O6/c1-10(2)17(19)22-9-15-16(23-15)12-6-7-13(14(8-12)21-5)24-18(20)11(3)4/h6-8,10-11,15-16H,9H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
[(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate has a molecular weight of 336.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 10314944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).