[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate

C23H28O6 — CID 53243071

IUPAC[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
SMILES[2H][C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C23H28O6/c1-17(24)29-21-12-22(27-14-18-6-4-3-5-7-18)23(28-15-21)16-26-13-19-8-10-20(25-2)11-9-19/h3-11,21-23H,12-16H2,1-2H3/t21-,22+,23-/m1/s1/i15D/t15-,21+,22-,23+/m0
InChIKeyXRLLHCRKYZDVTQ-VQUMQONISA-N
MW401.48 g/mol
LogP3.52
Rot. Bonds9

About [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 53243071) has the molecular formula C23H28O6 and a molecular weight of 401.48 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID53243071
Molecular FormulaC23H28O6
Molecular Weight401.48 g/mol
Exact Mass401.19
IUPAC Name[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
SMILES[2H][C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C23H28O6/c1-17(24)29-21-12-22(27-14-18-6-4-3-5-7-18)23(28-15-21)16-26-13-19-8-10-20(25-2)11-9-19/h3-11,21-23H,12-16H2,1-2H3/t21-,22+,23-/m1/s1/i15D/t15-,21+,22-,23+/m0
InChIKeyXRLLHCRKYZDVTQ-VQUMQONISA-N
XLogP3.52
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 163468376
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate (CID 53243071) is [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate is [2H][C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is XRLLHCRKYZDVTQ-VQUMQONISA-N. The full InChI is InChI=1S/C23H28O6/c1-17(24)29-21-12-22(27-14-18-6-4-3-5-7-18)23(28-15-21)16-26-13-19-8-10-20(25-2)11-9-19/h3-11,21-23H,12-16H2,1-2H3/t21-,22+,23-/m1/s1/i15D/t15-,21+,22-,23+/m0.
What are the key properties of [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate?
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 401.48 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 53243071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).