[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate

C13H22O13 — CID 90992471

IUPAC[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate
SMILESO=C(O[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@@H]1O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C13H22O13/c14-1-3(16)5(18)6(19)7(20)8(21)12(23)26-11-9(22)10(4(17)2-15)25-13(11)24/h3-11,14-22H,1-2H2/t3?,4-,5?,6?,7?,8?,9+,10-,11-/m1/s1
InChIKeyXLAMJUBCKHBUOG-GJFDEZHGSA-N
MW386.31 g/mol
LogP-6.67
Rot. Bonds9

About [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate

[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate (PubChem CID 90992471) has the molecular formula C13H22O13 and a molecular weight of 386.31 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate
PubChem CID90992471
Molecular FormulaC13H22O13
Molecular Weight386.31 g/mol
Exact Mass386.11
IUPAC Name[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate
SMILESO=C(O[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@@H]1O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C13H22O13/c14-1-3(16)5(18)6(19)7(20)8(21)12(23)26-11-9(22)10(4(17)2-15)25-13(11)24/h3-11,14-22H,1-2H2/t3?,4-,5?,6?,7?,8?,9+,10-,11-/m1/s1
InChIKeyXLAMJUBCKHBUOG-GJFDEZHGSA-N
XLogP-6.67
TPSA234.67 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500386.31
LogP ≤ 5-6.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] (2R,3R)-2,3,4-trihydroxybutanoate
CID 54419445
(3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 1149778
(4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 24802183
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 118317188
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714
(3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 6572236
[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate
CID 11617233
sodium;5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one;hydride
CID 156610568
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67356932
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174775232
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate?
The IUPAC name of [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate (CID 90992471) is [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate.
What is the SMILES notation for [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate?
The canonical SMILES for [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate is O=C(O[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@@H]1O)C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate?
The InChIKey is XLAMJUBCKHBUOG-GJFDEZHGSA-N. The full InChI is InChI=1S/C13H22O13/c14-1-3(16)5(18)6(19)7(20)8(21)12(23)26-11-9(22)10(4(17)2-15)25-13(11)24/h3-11,14-22H,1-2H2/t3?,4-,5?,6?,7?,8?,9+,10-,11-/m1/s1.
What are the key properties of [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate?
[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate has a molecular weight of 386.31 g/mol, XLogP of -6.67, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate is sourced from PubChem (CID 90992471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).