2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate

C17H23O4- — CID 6948997

IUPAC2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
SMILESCC[C@@]1(C)C[C@@](CC(=O)[O-])(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C17H24O4/c1-4-16(2)12-17(9-10-21-16,11-15(18)19)13-5-7-14(20-3)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,18,19)/p-1/t16-,17+/m0/s1
InChIKeyHLGMPFVKTVGBFG-DLBZAZTESA-M
MW291.37 g/mol
LogP2.05
Rot. Bonds5

About 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate

2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate (PubChem CID 6948997) has the molecular formula C17H23O4- and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate.

Molecular Properties

Compound Name2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
PubChem CID6948997
Molecular FormulaC17H23O4-
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
SMILESCC[C@@]1(C)C[C@@](CC(=O)[O-])(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C17H24O4/c1-4-16(2)12-17(9-10-21-16,11-15(18)19)13-5-7-14(20-3)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,18,19)/p-1/t16-,17+/m0/s1
InChIKeyHLGMPFVKTVGBFG-DLBZAZTESA-M
XLogP2.05
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
The IUPAC name of 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate (CID 6948997) is 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate.
What is the SMILES notation for 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
The canonical SMILES for 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate is CC[C@@]1(C)C[C@@](CC(=O)[O-])(c2ccc(OC)cc2)CCO1.
What is the InChIKey of 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
The InChIKey is HLGMPFVKTVGBFG-DLBZAZTESA-M. The full InChI is InChI=1S/C17H24O4/c1-4-16(2)12-17(9-10-21-16,11-15(18)19)13-5-7-14(20-3)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,18,19)/p-1/t16-,17+/m0/s1.
What are the key properties of 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate has a molecular weight of 291.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate is sourced from PubChem (CID 6948997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).