(3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol

C9H16O6 — CID 68636695

IUPAC(3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol
SMILESCC(C)=C(O)[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h5-14H,1-2H3/t5-,6-,7+,8-,9?/m1/s1
InChIKeyDFMFZTRATASQTP-LOFWALOHSA-N
MW220.22 g/mol
LogP-1.36
Rot. Bonds2

About (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol

(3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol (PubChem CID 68636695) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol
PubChem CID68636695
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol
SMILESCC(C)=C(O)[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h5-14H,1-2H3/t5-,6-,7+,8-,9?/m1/s1
InChIKeyDFMFZTRATASQTP-LOFWALOHSA-N
XLogP-1.36
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol?
The IUPAC name of (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol (CID 68636695) is (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol.
What is the SMILES notation for (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol?
The canonical SMILES for (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol is CC(C)=C(O)[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol?
The InChIKey is DFMFZTRATASQTP-LOFWALOHSA-N. The full InChI is InChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h5-14H,1-2H3/t5-,6-,7+,8-,9?/m1/s1.
What are the key properties of (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol?
(3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol has a molecular weight of 220.22 g/mol, XLogP of -1.36, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[(1S)-1,2-dihydroxy-3-methylbut-2-enyl]oxolane-2,3,4-triol is sourced from PubChem (CID 68636695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).