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

C12H16O2 — CID 172571436

IUPAC(1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESC#CC1=C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2O
InChIInChI=1S/C12H16O2/c1-5-9-6-11(4)10(13)7-12(9,14-11)8(2)3/h1,6,8,10,13H,7H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyVHFIAFACTAYTDX-GRYCIOLGSA-N
MW192.26 g/mol
LogP1.49
Rot. Bonds1

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

(1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 172571436) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID172571436
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESC#CC1=C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2O
InChIInChI=1S/C12H16O2/c1-5-9-6-11(4)10(13)7-12(9,14-11)8(2)3/h1,6,8,10,13H,7H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyVHFIAFACTAYTDX-GRYCIOLGSA-N
XLogP1.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R,8R,10R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol
CID 46243043
5-[(E)-6-hydroxy-3-propan-2-ylhept-1-enyl]-5-methyloxolan-3-ol
CID 13709877
4,7,7-Trimethyl-6-oxabicyclo[3.2.1]oct-3-en-1-ol
CID 129754608
(1S,2R,3S,4R)-1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 13534052
1,4,5,6-Tetramethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 13557874
(1R,4S)-1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 18599404
(2R,3R,4R)-2-[(2R)-butan-2-yl]-2-ethenyl-3-ethynyloxolane-3,4-diol
CID 134485240
(1S,2R,8R,10R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-en-10-ol
CID 144257196
(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 172571310
(1S,2R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 172571659
(1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 10855686
(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
CID 11208878

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 172571436) is (1S,2R,4R)-5-ethynyl-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)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is C#CC1=C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2O.
What is the InChIKey of (1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is VHFIAFACTAYTDX-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-9-6-11(4)10(13)7-12(9,14-11)8(2)3/h1,6,8,10,13H,7H2,2-4H3/t10-,11+,12-/m1/s1.
What are the key properties of (1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
(1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 192.26 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)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 172571436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).