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

C12H18O3 — CID 10488661

IUPAC(1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@H]1C(=O)C[C@@]2(C)O[C@@H]1C=C2CO
InChIInChI=1S/C12H18O3/c1-7(2)11-9(14)5-12(3)8(6-13)4-10(11)15-12/h4,7,10-11,13H,5-6H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyUFEFVCVWQFMNJG-IJLUTSLNSA-N
MW210.27 g/mol
LogP1.31
Rot. Bonds2

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

(1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10488661) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10488661
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@H]1C(=O)C[C@@]2(C)O[C@@H]1C=C2CO
InChIInChI=1S/C12H18O3/c1-7(2)11-9(14)5-12(3)8(6-13)4-10(11)15-12/h4,7,10-11,13H,5-6H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyUFEFVCVWQFMNJG-IJLUTSLNSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10488661) is (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)[C@@H]1C(=O)C[C@@]2(C)O[C@@H]1C=C2CO.
What is the InChIKey of (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UFEFVCVWQFMNJG-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)11-9(14)5-12(3)8(6-13)4-10(11)15-12/h4,7,10-11,13H,5-6H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10488661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).