(1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C10H16O2 — CID 172571659

IUPAC(1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESCC(C)[C@]12C=C[C@](C)(O1)[C@H](O)C2
InChIInChI=1S/C10H16O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h4-5,7-8,11H,6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyUKLCLGIOMPKZRM-KXUCPTDWSA-N
MW168.24 g/mol
LogP1.49
Rot. Bonds1

About (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

(1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 172571659) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID172571659
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESCC(C)[C@]12C=C[C@](C)(O1)[C@H](O)C2
InChIInChI=1S/C10H16O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h4-5,7-8,11H,6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyUKLCLGIOMPKZRM-KXUCPTDWSA-N
XLogP1.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 172571659) is (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is CC(C)[C@]12C=C[C@](C)(O1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is UKLCLGIOMPKZRM-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h4-5,7-8,11H,6H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
(1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 168.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 172571659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).