(3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one

C18H30O16S — CID 139693233

IUPAC(3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one
SMILESO=C1S[C@]1(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O16S/c19-1-5-8(22)10(24)12(26)16(33-5)32-3-6-9(23)11(25)13(27)15(34-6)31-2-4(20)7(21)14(28)18(30)17(29)35-18/h4-16,19-28,30H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,18-/m1/s1
InChIKeyNESLGCDVPWTZHX-AKZKCQBLSA-N
MW534.49 g/mol
LogP-7.33
Rot. Bonds10

About (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one

(3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one (PubChem CID 139693233) has the molecular formula C18H30O16S and a molecular weight of 534.49 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one
PubChem CID139693233
Molecular FormulaC18H30O16S
Molecular Weight534.49 g/mol
Exact Mass534.13
IUPAC Name(3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one
SMILESO=C1S[C@]1(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O16S/c19-1-5-8(22)10(24)12(26)16(33-5)32-3-6-9(23)11(25)13(27)15(34-6)31-2-4(20)7(21)14(28)18(30)17(29)35-18/h4-16,19-28,30H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,18-/m1/s1
InChIKeyNESLGCDVPWTZHX-AKZKCQBLSA-N
XLogP-7.33
TPSA276.52 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 5-7.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one with MolForge

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Related Compounds

(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione
CID 141154253
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 131881918
2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 117058599
(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol
CID 178111429
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3R,4R,5R)-1-(2-aminoethylamino)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexane-2,3,4,5-tetrol
CID 140628562
sulfuric acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 141417614
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 146672638
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one (CID 139693233) is (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one is O=C1S[C@]1(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one?
The InChIKey is NESLGCDVPWTZHX-AKZKCQBLSA-N. The full InChI is InChI=1S/C18H30O16S/c19-1-5-8(22)10(24)12(26)16(33-5)32-3-6-9(23)11(25)13(27)15(34-6)31-2-4(20)7(21)14(28)18(30)17(29)35-18/h4-16,19-28,30H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,18-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one?
(3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one has a molecular weight of 534.49 g/mol, XLogP of -7.33, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(1S,2R,3R)-1,2,3-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]thiiran-2-one is sourced from PubChem (CID 139693233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).