(1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H20O3 — CID 102146970

IUPAC(1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@H]1C(=O)[C@H](C)[C@@]2(C)O[C@@H]1C=C2CO
InChIInChI=1S/C13H20O3/c1-7(2)11-10-5-9(6-14)13(4,16-10)8(3)12(11)15/h5,7-8,10-11,14H,6H2,1-4H3/t8-,10+,11-,13+/m0/s1
InChIKeyGFEKXYMUQKSKJH-UIMWLRQOSA-N
MW224.30 g/mol
LogP1.55
Rot. Bonds2

About (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 102146970) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID102146970
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@H]1C(=O)[C@H](C)[C@@]2(C)O[C@@H]1C=C2CO
InChIInChI=1S/C13H20O3/c1-7(2)11-10-5-9(6-14)13(4,16-10)8(3)12(11)15/h5,7-8,10-11,14H,6H2,1-4H3/t8-,10+,11-,13+/m0/s1
InChIKeyGFEKXYMUQKSKJH-UIMWLRQOSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.55
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 (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 102146970) is (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)[C@@H]1C(=O)[C@H](C)[C@@]2(C)O[C@@H]1C=C2CO.
What is the InChIKey of (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is GFEKXYMUQKSKJH-UIMWLRQOSA-N. The full InChI is InChI=1S/C13H20O3/c1-7(2)11-10-5-9(6-14)13(4,16-10)8(3)12(11)15/h5,7-8,10-11,14H,6H2,1-4H3/t8-,10+,11-,13+/m0/s1.
What are the key properties of (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 224.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-7-(hydroxymethyl)-1,2-dimethyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 102146970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).