[(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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Related Compounds

[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 170874022
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
CID 138990084
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
(1R,3R,3aS,4R,6S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3,6-diol
CID 11973047

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).