(1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H18O3 — CID 10976728

IUPAC(1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(CCCO)C=C[C@H]1O2
InChIInChI=1S/C12H18O3/c1-8-10-4-6-12(15-10,5-3-7-13)9(2)11(8)14/h4,6,8-10,13H,3,5,7H2,1-2H3/t8-,9-,10+,12-/m0/s1
InChIKeyKZTJTMCKJDDDIF-GUDRVLHUSA-N
MW210.27 g/mol
LogP1.31
Rot. Bonds3

About (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10976728) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10976728
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(CCCO)C=C[C@H]1O2
InChIInChI=1S/C12H18O3/c1-8-10-4-6-12(15-10,5-3-7-13)9(2)11(8)14/h4,6,8-10,13H,3,5,7H2,1-2H3/t8-,9-,10+,12-/m0/s1
InChIKeyKZTJTMCKJDDDIF-GUDRVLHUSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
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 (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10976728) is (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@]2(CCCO)C=C[C@H]1O2.
What is the InChIKey of (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KZTJTMCKJDDDIF-GUDRVLHUSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-10-4-6-12(15-10,5-3-7-13)9(2)11(8)14/h4,6,8-10,13H,3,5,7H2,1-2H3/t8-,9-,10+,12-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-(3-hydroxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10976728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).