(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid

C18H22O8S — CID 10982212

IUPAC(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](C(=O)O)[C@@]1(C)O
InChIInChI=1S/C18H22O8S/c1-10(19)8-9-12(20)25-14-13(21)17(27-11-6-4-3-5-7-11)26-15(16(22)23)18(14,2)24/h3-7,13-15,17,21,24H,8-9H2,1-2H3,(H,22,23)/t13-,14-,15-,17+,18+/m1/s1
InChIKeyWSYQOGVWUNQICI-WGMGUUHVSA-N
MW398.43 g/mol
LogP0.98
Rot. Bonds7

About (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid (PubChem CID 10982212) has the molecular formula C18H22O8S and a molecular weight of 398.43 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
PubChem CID10982212
Molecular FormulaC18H22O8S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Name(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](C(=O)O)[C@@]1(C)O
InChIInChI=1S/C18H22O8S/c1-10(19)8-9-12(20)25-14-13(21)17(27-11-6-4-3-5-7-11)26-15(16(22)23)18(14,2)24/h3-7,13-15,17,21,24H,8-9H2,1-2H3,(H,22,23)/t13-,14-,15-,17+,18+/m1/s1
InChIKeyWSYQOGVWUNQICI-WGMGUUHVSA-N
XLogP0.98
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid (CID 10982212) is (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid is CC(=O)CCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](C(=O)O)[C@@]1(C)O.
What is the InChIKey of (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid?
The InChIKey is WSYQOGVWUNQICI-WGMGUUHVSA-N. The full InChI is InChI=1S/C18H22O8S/c1-10(19)8-9-12(20)25-14-13(21)17(27-11-6-4-3-5-7-11)26-15(16(22)23)18(14,2)24/h3-7,13-15,17,21,24H,8-9H2,1-2H3,(H,22,23)/t13-,14-,15-,17+,18+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 10982212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).