(2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol

C9H16O4 — CID 166986248

IUPAC(2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol
SMILESC=CO[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1OC
InChIInChI=1S/C9H16O4/c1-4-12-9-8(11-3)5-7(10)6(2)13-9/h4,6-10H,1,5H2,2-3H3/t6-,7-,8-,9+/m0/s1
InChIKeyPVJFTMWPQWLSAD-XSPKLOCKSA-N
MW188.22 g/mol
LogP0.66
Rot. Bonds3

About (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol

(2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol (PubChem CID 166986248) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol
PubChem CID166986248
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol
SMILESC=CO[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1OC
InChIInChI=1S/C9H16O4/c1-4-12-9-8(11-3)5-7(10)6(2)13-9/h4,6-10H,1,5H2,2-3H3/t6-,7-,8-,9+/m0/s1
InChIKeyPVJFTMWPQWLSAD-XSPKLOCKSA-N
XLogP0.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol?
The IUPAC name of (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol (CID 166986248) is (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol.
What is the SMILES notation for (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol?
The canonical SMILES for (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol is C=CO[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1OC.
What is the InChIKey of (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol?
The InChIKey is PVJFTMWPQWLSAD-XSPKLOCKSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-12-9-8(11-3)5-7(10)6(2)13-9/h4,6-10H,1,5H2,2-3H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol?
(2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol has a molecular weight of 188.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,6R)-6-ethenoxy-5-methoxy-2-methyloxan-3-ol is sourced from PubChem (CID 166986248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).