(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol

C9H16O3 — CID 11229058

IUPAC(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol
SMILESC/C=C/[C@H]1OC(O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H16O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-11H,5H2,1-2H3/b4-3+/t6-,7+,8+,9?/m0/s1
InChIKeyZZTYLLXLQIIGSB-LQLMBGJMSA-N
MW172.22 g/mol
LogP0.67
Rot. Bonds1

About (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol

(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol (PubChem CID 11229058) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol.

Molecular Properties

Compound Name(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol
PubChem CID11229058
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol
SMILESC/C=C/[C@H]1OC(O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H16O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-11H,5H2,1-2H3/b4-3+/t6-,7+,8+,9?/m0/s1
InChIKeyZZTYLLXLQIIGSB-LQLMBGJMSA-N
XLogP0.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol?
The IUPAC name of (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol (CID 11229058) is (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol.
What is the SMILES notation for (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol?
The canonical SMILES for (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol is C/C=C/[C@H]1OC(O)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol?
The InChIKey is ZZTYLLXLQIIGSB-LQLMBGJMSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-11H,5H2,1-2H3/b4-3+/t6-,7+,8+,9?/m0/s1.
What are the key properties of (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol?
(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol has a molecular weight of 172.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol is sourced from PubChem (CID 11229058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).