(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one

C15H28O5S — CID 11313234

IUPAC(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one
SMILESCCCCCCCCCSC[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H28O5S/c1-2-3-4-5-6-7-8-9-21-10-11(16)14-12(17)13(18)15(19)20-14/h11-14,16-18H,2-10H2,1H3/t11-,12-,13+,14-/m1/s1
InChIKeyVOYIFOYURWSMAC-YIYPIFLZSA-N
MW320.45 g/mol
LogP1.48
Rot. Bonds11

About (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one

(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one (PubChem CID 11313234) has the molecular formula C15H28O5S and a molecular weight of 320.45 g/mol. Its IUPAC name is (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one
PubChem CID11313234
Molecular FormulaC15H28O5S
Molecular Weight320.45 g/mol
Exact Mass320.17
IUPAC Name(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one
SMILESCCCCCCCCCSC[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H28O5S/c1-2-3-4-5-6-7-8-9-21-10-11(16)14-12(17)13(18)15(19)20-14/h11-14,16-18H,2-10H2,1H3/t11-,12-,13+,14-/m1/s1
InChIKeyVOYIFOYURWSMAC-YIYPIFLZSA-N
XLogP1.48
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 44511268
Sodium (S)-4-((4R,5S)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511287
Propan-2-yl 1-thio-beta-D-glucopyranosiduronic acid
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6-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
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(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
CID 68942583
methyl (3R,5S,6S)-4,5-dibutoxy-6-ethylsulfanyl-3-hydroxyoxane-2-carboxylate
CID 124100500
methyl (3R,5S,6S)-5-butoxy-6-ethylsulfanyl-3,4-dihydroxyoxane-2-carboxylate
CID 124100665
S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141127951
S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141165883
S-propan-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141188751
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one?
The IUPAC name of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one (CID 11313234) is (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one is CCCCCCCCCSC[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one?
The InChIKey is VOYIFOYURWSMAC-YIYPIFLZSA-N. The full InChI is InChI=1S/C15H28O5S/c1-2-3-4-5-6-7-8-9-21-10-11(16)14-12(17)13(18)15(19)20-14/h11-14,16-18H,2-10H2,1H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one?
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one has a molecular weight of 320.45 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one is sourced from PubChem (CID 11313234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).