2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione

C14H15NO7S — CID 87643321

IUPAC2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H15NO7S/c16-5-8-9(17)10(18)11(19)14(22-8)23-15-12(20)6-3-1-2-4-7(6)13(15)21/h1-4,8-11,14,16-19H,5H2/t8-,9-,10+,11-,14?/m1/s1
InChIKeyWBPIOIYDBSYIMG-BKVDRDDWSA-N
MW341.34 g/mol
LogP-1.27
Rot. Bonds3

About 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione

2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione (PubChem CID 87643321) has the molecular formula C14H15NO7S and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione
PubChem CID87643321
Molecular FormulaC14H15NO7S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H15NO7S/c16-5-8-9(17)10(18)11(19)14(22-8)23-15-12(20)6-3-1-2-4-7(6)13(15)21/h1-4,8-11,14,16-19H,5H2/t8-,9-,10+,11-,14?/m1/s1
InChIKeyWBPIOIYDBSYIMG-BKVDRDDWSA-N
XLogP-1.27
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 142450334
2,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 10323550
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol
CID 73353491
(3E)-3-benzylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one
CID 11372502
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione (CID 87643321) is 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione?
The InChIKey is WBPIOIYDBSYIMG-BKVDRDDWSA-N. The full InChI is InChI=1S/C14H15NO7S/c16-5-8-9(17)10(18)11(19)14(22-8)23-15-12(20)6-3-1-2-4-7(6)13(15)21/h1-4,8-11,14,16-19H,5H2/t8-,9-,10+,11-,14?/m1/s1.
What are the key properties of 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione?
2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione has a molecular weight of 341.34 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 87643321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).