3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol

C13H16O3 — CID 102324827

IUPAC3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol
SMILESCO[C@@H]1C(C#CCO)=C[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C13H16O3/c1-12-6-7-13(2,16-12)11(15-3)10(9-12)5-4-8-14/h6-7,9,11,14H,8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyRXSMLAAOARXKFQ-FRRDWIJNSA-N
MW220.27 g/mol
LogP1.04
Rot. Bonds1

About 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol

3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol (PubChem CID 102324827) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol
PubChem CID102324827
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol
SMILESCO[C@@H]1C(C#CCO)=C[C@]2(C)C=C[C@@]1(C)O2
InChIInChI=1S/C13H16O3/c1-12-6-7-13(2,16-12)11(15-3)10(9-12)5-4-8-14/h6-7,9,11,14H,8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyRXSMLAAOARXKFQ-FRRDWIJNSA-N
XLogP1.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan
CID 11469648
(3,7,7-Trimethyl-2,5,6,7-tetrahydrooxepin-2-yl)methanol
CID 15487136
(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
CID 134845349
[(1R,5R)-3-ethyl-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol
CID 89195244
[(1R,5R)-5-(hydroxymethyl)-3-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methanol
CID 89712751
[(1R,5R)-5-(methoxymethyl)-3-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-1-yl]methanol
CID 130349036
[(1R,5R)-5-(hydroxymethyl)-3-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl hypoiodite
CID 134172120
4-(6,6-Dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol
CID 12822940
2-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]ethynyl-trimethylsilane
CID 102324826

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol (CID 102324827) is 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol is CO[C@@H]1C(C#CCO)=C[C@]2(C)C=C[C@@]1(C)O2.
What is the InChIKey of 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol?
The InChIKey is RXSMLAAOARXKFQ-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H16O3/c1-12-6-7-13(2,16-12)11(15-3)10(9-12)5-4-8-14/h6-7,9,11,14H,8H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol?
3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol has a molecular weight of 220.27 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 102324827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).