[(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate

C18H24O5S — CID 101189196

IUPAC[(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCc2ccccc2)C(=O)C[C@H]1SC(C)C
InChIInChI=1S/C18H24O5S/c1-12(2)24-17-9-15(20)18(23-16(17)11-21-13(3)19)22-10-14-7-5-4-6-8-14/h4-8,12,16-18H,9-11H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyWEQRFVZAKQPWSA-KURKYZTESA-N
MW352.45 g/mol
LogP2.96
Rot. Bonds7

About [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate (PubChem CID 101189196) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate
PubChem CID101189196
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name[(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCc2ccccc2)C(=O)C[C@H]1SC(C)C
InChIInChI=1S/C18H24O5S/c1-12(2)24-17-9-15(20)18(23-16(17)11-21-13(3)19)22-10-14-7-5-4-6-8-14/h4-8,12,16-18H,9-11H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyWEQRFVZAKQPWSA-KURKYZTESA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
methyl (2S,3S,4S,5R)-3,5,6-triacetyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 11189432
Ethyl 2,3-di-O-acetyl-4,6-O-benzylidene-1-thio-beta-D-galactopyranoside
CID 11257975
methyl (Z,2R)-6-(oxan-2-yloxy)-2-phenylmethoxyhex-4-enoate
CID 11336576
7-(Oxan-2-yloxy)-3-phenylmethoxyheptan-2-one
CID 15415822
[(2R,4aR,6R,8R,8aS)-6-ethylsulfanyl-7-methylidene-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 21597094
Methyl (3r,5r)-6-benzyloxy-3-methyl-5-(tetra-hydro-2h-pyran-2-yloxy)hexanoate
CID 129758153
[(6S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 134831489
[(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate
CID 134833911

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate (CID 101189196) is [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCc2ccccc2)C(=O)C[C@H]1SC(C)C.
What is the InChIKey of [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is WEQRFVZAKQPWSA-KURKYZTESA-N. The full InChI is InChI=1S/C18H24O5S/c1-12(2)24-17-9-15(20)18(23-16(17)11-21-13(3)19)22-10-14-7-5-4-6-8-14/h4-8,12,16-18H,9-11H2,1-3H3/t16-,17-,18+/m1/s1.
What are the key properties of [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 352.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-5-oxo-6-phenylmethoxy-3-propan-2-ylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101189196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).