[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate

C22H26O5 — CID 102300415

IUPAC[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate
SMILESCO[C@H]1[C@@H](c2ccccc2)[C@@H](COC(C)=O)O[C@@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C22H26O5/c1-15(24)26-14-19-21(17-11-7-4-8-12-17)22(25-2)20(18(13-23)27-19)16-9-5-3-6-10-16/h3-12,18-23H,13-14H2,1-2H3/t18-,19+,20+,21-,22+/m0/s1
InChIKeyPLDDLAXLPQTBNC-AHJNKEMKSA-N
MW370.45 g/mol
LogP2.89
Rot. Bonds6

About [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate

[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate (PubChem CID 102300415) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate
PubChem CID102300415
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate
SMILESCO[C@H]1[C@@H](c2ccccc2)[C@@H](COC(C)=O)O[C@@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C22H26O5/c1-15(24)26-14-19-21(17-11-7-4-8-12-17)22(25-2)20(18(13-23)27-19)16-9-5-3-6-10-16/h3-12,18-23H,13-14H2,1-2H3/t18-,19+,20+,21-,22+/m0/s1
InChIKeyPLDDLAXLPQTBNC-AHJNKEMKSA-N
XLogP2.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4S,5S)-3,4-dimethoxy-5-phenyloxolan-2-yl]methanol
CID 156513644
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
CID 176987108
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate (CID 102300415) is [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate is CO[C@H]1[C@@H](c2ccccc2)[C@@H](COC(C)=O)O[C@@H](CO)[C@H]1c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate?
The InChIKey is PLDDLAXLPQTBNC-AHJNKEMKSA-N. The full InChI is InChI=1S/C22H26O5/c1-15(24)26-14-19-21(17-11-7-4-8-12-17)22(25-2)20(18(13-23)27-19)16-9-5-3-6-10-16/h3-12,18-23H,13-14H2,1-2H3/t18-,19+,20+,21-,22+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate?
[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate has a molecular weight of 370.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102300415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).