methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate

C14H18O3 — CID 11139047

IUPACmethyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCO1
InChIInChI=1S/C14H18O3/c1-16-14(15)13(11-7-3-2-4-8-11)12-9-5-6-10-17-12/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyDTGCWKSRSZRKRD-STQMWFEESA-N
MW234.30 g/mol
LogP2.51
Rot. Bonds3

About methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate

methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate (PubChem CID 11139047) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate
PubChem CID11139047
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCO1
InChIInChI=1S/C14H18O3/c1-16-14(15)13(11-7-3-2-4-8-11)12-9-5-6-10-17-12/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyDTGCWKSRSZRKRD-STQMWFEESA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate (CID 11139047) is methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate is COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCO1.
What is the InChIKey of methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate?
The InChIKey is DTGCWKSRSZRKRD-STQMWFEESA-N. The full InChI is InChI=1S/C14H18O3/c1-16-14(15)13(11-7-3-2-4-8-11)12-9-5-6-10-17-12/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate?
methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate has a molecular weight of 234.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-oxan-2-yl]-2-phenylacetate is sourced from PubChem (CID 11139047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).