[(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C23H28O5 — CID 59491281

IUPAC[(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(C)O[C@H]1C
InChIInChI=1S/C23H28O5/c1-16-21(25-14-19-10-6-4-7-11-19)23(22(17(2)27-16)28-18(3)24)26-15-20-12-8-5-9-13-20/h4-13,16-17,21-23H,14-15H2,1-3H3/t16?,17-,21-,22+,23?/m0/s1
InChIKeyDXFLRNJMOOSZQL-VAOMWAPRSA-N
MW384.47 g/mol
LogP3.90
Rot. Bonds7

About [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 59491281) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID59491281
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name[(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(C)O[C@H]1C
InChIInChI=1S/C23H28O5/c1-16-21(25-14-19-10-6-4-7-11-19)23(22(17(2)27-16)28-18(3)24)26-15-20-12-8-5-9-13-20/h4-13,16-17,21-23H,14-15H2,1-3H3/t16?,17-,21-,22+,23?/m0/s1
InChIKeyDXFLRNJMOOSZQL-VAOMWAPRSA-N
XLogP3.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 59491281) is [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)O[C@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(C)O[C@H]1C.
What is the InChIKey of [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is DXFLRNJMOOSZQL-VAOMWAPRSA-N. The full InChI is InChI=1S/C23H28O5/c1-16-21(25-14-19-10-6-4-7-11-19)23(22(17(2)27-16)28-18(3)24)26-15-20-12-8-5-9-13-20/h4-13,16-17,21-23H,14-15H2,1-3H3/t16?,17-,21-,22+,23?/m0/s1.
What are the key properties of [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 384.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 59491281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).