(3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one

C16H26O9 — CID 95224521

IUPAC(3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one
SMILESC=C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCOC(=O)[C@@H]1CO
InChIInChI=1S/C16H26O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,8-14,16-21H,1,3-7H2/t8-,9+,10+,11+,12+,13-,14+,16+/m0/s1
InChIKeyISPPLOMGZOFTJR-KXHAXJDHSA-N
MW362.38 g/mol
LogP-2.22
Rot. Bonds7

About (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one

(3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one (PubChem CID 95224521) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one
PubChem CID95224521
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one
SMILESC=C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCOC(=O)[C@@H]1CO
InChIInChI=1S/C16H26O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,8-14,16-21H,1,3-7H2/t8-,9+,10+,11+,12+,13-,14+,16+/m0/s1
InChIKeyISPPLOMGZOFTJR-KXHAXJDHSA-N
XLogP-2.22
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one with MolForge

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Related Compounds

(2R)-2-[(2S)-2-hydroxybut-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163678187
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-methylpropoxy)oxolane-3,4-diol
CID 123699386
3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanal
CID 54367448
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one?
The IUPAC name of (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one (CID 95224521) is (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one.
What is the SMILES notation for (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one?
The canonical SMILES for (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one is C=C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCOC(=O)[C@@H]1CO.
What is the InChIKey of (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one?
The InChIKey is ISPPLOMGZOFTJR-KXHAXJDHSA-N. The full InChI is InChI=1S/C16H26O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,8-14,16-21H,1,3-7H2/t8-,9+,10+,11+,12+,13-,14+,16+/m0/s1.
What are the key properties of (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one?
(3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one has a molecular weight of 362.38 g/mol, XLogP of -2.22, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one is sourced from PubChem (CID 95224521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).