[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate

C18H24O6S — CID 176816220

IUPAC[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@@]1(O)C(C)=O
InChIInChI=1S/C18H24O6S/c1-10-6-8-14(9-7-10)25-17-18(21,12(3)19)16(22-5)15(11(2)23-17)24-13(4)20/h6-9,11,15-17,21H,1-5H3/t11-,15+,16+,17-,18+/m0/s1
InChIKeyORFSKICTVZDHRJ-XOYXNHQRSA-N
MW368.45 g/mol
LogP2.10
Rot. Bonds5

About [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate (PubChem CID 176816220) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
PubChem CID176816220
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Name[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@@]1(O)C(C)=O
InChIInChI=1S/C18H24O6S/c1-10-6-8-14(9-7-10)25-17-18(21,12(3)19)16(22-5)15(11(2)23-17)24-13(4)20/h6-9,11,15-17,21H,1-5H3/t11-,15+,16+,17-,18+/m0/s1
InChIKeyORFSKICTVZDHRJ-XOYXNHQRSA-N
XLogP2.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate with MolForge

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Related Compounds

dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996
[2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
CID 20677812
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090
2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70249178
(2S,3S,4R,5R,6S)-5-hydroxy-3-methoxy-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 70258866
methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 70821566
methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
CID 70827521
[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxy-6-(4-methylphenyl)sulfonyl-1-oxohexan-2-yl] acetate
CID 87350572
[(3R,4R,6R)-3-acetyloxy-4-butoxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 117998086
Methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
CID 118797335

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate (CID 176816220) is [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate is CO[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@@]1(O)C(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The InChIKey is ORFSKICTVZDHRJ-XOYXNHQRSA-N. The full InChI is InChI=1S/C18H24O6S/c1-10-6-8-14(9-7-10)25-17-18(21,12(3)19)16(22-5)15(11(2)23-17)24-13(4)20/h6-9,11,15-17,21H,1-5H3/t11-,15+,16+,17-,18+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate has a molecular weight of 368.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 176816220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).