[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H18O12 — CID 67356932

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C1O[C@H]([C@@H](O)CO)C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C1O
InChIInChI=1S/C12H18O12/c13-1-3(15)5(17)6(18)7(19)11(21)24-10-8(20)12(22)23-9(10)4(16)2-14/h3-7,9,13-20H,1-2H2/t3-,4+,5-,6+,7-,9-/m1/s1
InChIKeyLZDHXDBFCPTXPX-LVARCHJNSA-N
MW354.26 g/mol
LogP-4.99
Rot. Bonds8

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 67356932) has the molecular formula C12H18O12 and a molecular weight of 354.26 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID67356932
Molecular FormulaC12H18O12
Molecular Weight354.26 g/mol
Exact Mass354.08
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C1O[C@H]([C@@H](O)CO)C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C1O
InChIInChI=1S/C12H18O12/c13-1-3(15)5(17)6(18)7(19)11(21)24-10-8(20)12(22)23-9(10)4(16)2-14/h3-7,9,13-20H,1-2H2/t3-,4+,5-,6+,7-,9-/m1/s1
InChIKeyLZDHXDBFCPTXPX-LVARCHJNSA-N
XLogP-4.99
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500354.26
LogP ≤ 5-4.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54744132
(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid
CID 22838487
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-hydroxy-2H-furan-5-one
CID 66655329
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate
CID 20764173
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate
CID 141231104
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol
CID 121472747
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 134248802
calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
CID 173070633
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate
CID 23676804
(2R)-3-butoxy-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2H-furan-5-one
CID 18600208

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(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) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C1O[C@H]([C@@H](O)CO)C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C1O.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is LZDHXDBFCPTXPX-LVARCHJNSA-N. The full InChI is InChI=1S/C12H18O12/c13-1-3(15)5(17)6(18)7(19)11(21)24-10-8(20)12(22)23-9(10)4(16)2-14/h3-7,9,13-20H,1-2H2/t3-,4+,5-,6+,7-,9-/m1/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 354.26 g/mol, XLogP of -4.99, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 67356932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).