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

C23H28O4S — CID 58510395

IUPAC[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](C)[C@H](C)CO[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H28O4S/c1-16-14-26-23(28-20-12-8-5-9-13-20)22(27-18(3)24)21(17(16)2)25-15-19-10-6-4-7-11-19/h4-13,16-17,21-23H,14-15H2,1-3H3/t16-,17-,21+,22+,23-/m1/s1
InChIKeyAYKZNNXWIVCPGM-DUGLZGPYSA-N
MW400.54 g/mol
LogP4.92
Rot. Bonds6

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

[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate (PubChem CID 58510395) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate
PubChem CID58510395
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](C)[C@H](C)CO[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H28O4S/c1-16-14-26-23(28-20-12-8-5-9-13-20)22(27-18(3)24)21(17(16)2)25-15-19-10-6-4-7-11-19/h4-13,16-17,21-23H,14-15H2,1-3H3/t16-,17-,21+,22+,23-/m1/s1
InChIKeyAYKZNNXWIVCPGM-DUGLZGPYSA-N
XLogP4.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
CID 11570600
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 71613613
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate (CID 58510395) is [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](C)[C@H](C)CO[C@@H]1Sc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate?
The InChIKey is AYKZNNXWIVCPGM-DUGLZGPYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-16-14-26-23(28-20-12-8-5-9-13-20)22(27-18(3)24)21(17(16)2)25-15-19-10-6-4-7-11-19/h4-13,16-17,21-23H,14-15H2,1-3H3/t16-,17-,21+,22+,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate?
[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate has a molecular weight of 400.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate is sourced from PubChem (CID 58510395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).