(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one

C10H18O5S2 — CID 10858966

IUPAC(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
SMILESCCSC(SCC)[C@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O5S2/c1-3-16-10(17-4-2)7(13)8-5(11)6(12)9(14)15-8/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeySYEGUGGXUIEIMQ-XUTVFYLZSA-N
MW282.38 g/mol
LogP-0.17
Rot. Bonds6

About (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one

(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one (PubChem CID 10858966) has the molecular formula C10H18O5S2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
PubChem CID10858966
Molecular FormulaC10H18O5S2
Molecular Weight282.38 g/mol
Exact Mass282.06
IUPAC Name(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
SMILESCCSC(SCC)[C@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O5S2/c1-3-16-10(17-4-2)7(13)8-5(11)6(12)9(14)15-8/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeySYEGUGGXUIEIMQ-XUTVFYLZSA-N
XLogP-0.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one with MolForge

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Related Compounds

Sodium (S)-4-((4S,5R)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
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
CID 11847537
6-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
CID 58990949
(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-(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
S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141247628
actinium;methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850786
actinium;methyl (2S,3S,4S,5R)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850799

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one?
The IUPAC name of (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one (CID 10858966) is (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one?
The canonical SMILES for (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one is CCSC(SCC)[C@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one?
The InChIKey is SYEGUGGXUIEIMQ-XUTVFYLZSA-N. The full InChI is InChI=1S/C10H18O5S2/c1-3-16-10(17-4-2)7(13)8-5(11)6(12)9(14)15-8/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one?
(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one has a molecular weight of 282.38 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one is sourced from PubChem (CID 10858966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).