[(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate

C17H22O7S — CID 11372139

IUPAC[(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](CSc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O7S/c1-10(18)22-15-14(20)13(9-25-12-7-5-4-6-8-12)24-17(21-3)16(15)23-11(2)19/h4-8,13-17,20H,9H2,1-3H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyFSVVZOQDPCAUCY-UUAJXVIYSA-N
MW370.42 g/mol
LogP1.37
Rot. Bonds6

About [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate (PubChem CID 11372139) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate
PubChem CID11372139
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Name[(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](CSc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O7S/c1-10(18)22-15-14(20)13(9-25-12-7-5-4-6-8-12)24-17(21-3)16(15)23-11(2)19/h4-8,13-17,20H,9H2,1-3H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyFSVVZOQDPCAUCY-UUAJXVIYSA-N
XLogP1.37
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
phenyl thio-beta-D-galactopyranoside
CID 2802071
Npc265687
CID 6364823
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
Phenyl beta-D-thiogalactopyranoside
CID 314404
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-bromophenyl)sulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 44409162
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
CID 138966336
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate (CID 11372139) is [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate is CO[C@H]1O[C@H](CSc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate?
The InChIKey is FSVVZOQDPCAUCY-UUAJXVIYSA-N. The full InChI is InChI=1S/C17H22O7S/c1-10(18)22-15-14(20)13(9-25-12-7-5-4-6-8-12)24-17(21-3)16(15)23-11(2)19/h4-8,13-17,20H,9H2,1-3H3/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate has a molecular weight of 370.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate is sourced from PubChem (CID 11372139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).