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

C18H24O12S2 — CID 10323550

IUPAC2,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C=C1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H24O12S2/c19-3-7-11(23)13(25)15(27)17(29-7)31-9-1-5(21)10(2-6(9)22)32-18-16(28)14(26)12(24)8(4-20)30-18/h1-2,7-8,11-20,23-28H,3-4H2/t7-,8-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
InChIKeyLQFPXCOAHGMGGX-WEIRBOCVSA-N
MW496.51 g/mol
LogP-4.03
Rot. Bonds6

About 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

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 (PubChem CID 10323550) has the molecular formula C18H24O12S2 and a molecular weight of 496.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10323550
Molecular FormulaC18H24O12S2
Molecular Weight496.51 g/mol
Exact Mass496.07
IUPAC Name2,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C=C1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H24O12S2/c19-3-7-11(23)13(25)15(27)17(29-7)31-9-1-5(21)10(2-6(9)22)32-18-16(28)14(26)12(24)8(4-20)30-18/h1-2,7-8,11-20,23-28H,3-4H2/t7-,8-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
InChIKeyLQFPXCOAHGMGGX-WEIRBOCVSA-N
XLogP-4.03
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.51
LogP ≤ 5-4.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
(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
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7408088
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(3S,4S,5S,6R)-2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167420678
2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
CID 45157604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C=C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C=C1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is LQFPXCOAHGMGGX-WEIRBOCVSA-N. The full InChI is InChI=1S/C18H24O12S2/c19-3-7-11(23)13(25)15(27)17(29-7)31-9-1-5(21)10(2-6(9)22)32-18-16(28)14(26)12(24)8(4-20)30-18/h1-2,7-8,11-20,23-28H,3-4H2/t7-,8-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.51 g/mol, XLogP of -4.03, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10323550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).