(1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol

C16H22O2 — CID 10037570

IUPAC(1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol
SMILESC=C(C)[C@@H]1[C@@H](O)C#CCCCC[C@H]2O[C@@H]1C=C2C
InChIInChI=1S/C16H22O2/c1-11(2)16-13(17)8-6-4-5-7-9-14-12(3)10-15(16)18-14/h10,13-17H,1,4-5,7,9H2,2-3H3/t13-,14+,15+,16+/m0/s1
InChIKeyQXHSLMFOGAACPT-ZJIFWQFVSA-N
MW246.35 g/mol
LogP2.83
Rot. Bonds1

About (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol

(1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol (PubChem CID 10037570) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol
PubChem CID10037570
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol
SMILESC=C(C)[C@@H]1[C@@H](O)C#CCCCC[C@H]2O[C@@H]1C=C2C
InChIInChI=1S/C16H22O2/c1-11(2)16-13(17)8-6-4-5-7-9-14-12(3)10-15(16)18-14/h10,13-17H,1,4-5,7,9H2,2-3H3/t13-,14+,15+,16+/m0/s1
InChIKeyQXHSLMFOGAACPT-ZJIFWQFVSA-N
XLogP2.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol?
The IUPAC name of (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol (CID 10037570) is (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol.
What is the SMILES notation for (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol?
The canonical SMILES for (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol is C=C(C)[C@@H]1[C@@H](O)C#CCCCC[C@H]2O[C@@H]1C=C2C.
What is the InChIKey of (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol?
The InChIKey is QXHSLMFOGAACPT-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)16-13(17)8-6-4-5-7-9-14-12(3)10-15(16)18-14/h10,13-17H,1,4-5,7,9H2,2-3H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol?
(1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol has a molecular weight of 246.35 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol is sourced from PubChem (CID 10037570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).