4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one

C14H22O8 — CID 10495852

IUPAC4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=CC(O)(C[13CH2]O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C14H22O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1,3,9-13,15,17-20H,2,4-7H2/t9-,10-,11+,12-,13-,14?/m1/s1/i6+1
InChIKeyKNXZAJMTQUGTCB-AFAKFDBYSA-N
MW319.31 g/mol
LogP-2.16
Rot. Bonds5

About 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one

4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one (PubChem CID 10495852) has the molecular formula C14H22O8 and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one
PubChem CID10495852
Molecular FormulaC14H22O8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=CC(O)(C[13CH2]O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C14H22O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1,3,9-13,15,17-20H,2,4-7H2/t9-,10-,11+,12-,13-,14?/m1/s1/i6+1
InChIKeyKNXZAJMTQUGTCB-AFAKFDBYSA-N
XLogP-2.16
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(2R,3S,4S,5R)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 102214945
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
CID 23397604
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 129018324

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one (CID 10495852) is 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one is O=C1C=CC(O)(C[13CH2]O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one?
The InChIKey is KNXZAJMTQUGTCB-AFAKFDBYSA-N. The full InChI is InChI=1S/C14H22O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1,3,9-13,15,17-20H,2,4-7H2/t9-,10-,11+,12-,13-,14?/m1/s1/i6+1.
What are the key properties of 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one?
4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one has a molecular weight of 319.31 g/mol, XLogP of -2.16, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(213C)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10495852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).