(1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane

C17H18O2 — CID 102338797

IUPAC(1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane
SMILESC#C[C@H]1O[C@@H]2C[C@H]1O[C@@H](/C=C/c1ccccc1)[C@@H]2C
InChIInChI=1S/C17H18O2/c1-3-14-17-11-16(18-14)12(2)15(19-17)10-9-13-7-5-4-6-8-13/h1,4-10,12,14-17H,11H2,2H3/b10-9+/t12-,14+,15-,16+,17+/m0/s1
InChIKeyMVTIBWCSLSONPH-MBTJNXJPSA-N
MW254.33 g/mol
LogP2.89
Rot. Bonds2

About (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane

(1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane (PubChem CID 102338797) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane
PubChem CID102338797
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane
SMILESC#C[C@H]1O[C@@H]2C[C@H]1O[C@@H](/C=C/c1ccccc1)[C@@H]2C
InChIInChI=1S/C17H18O2/c1-3-14-17-11-16(18-14)12(2)15(19-17)10-9-13-7-5-4-6-8-13/h1,4-10,12,14-17H,11H2,2H3/b10-9+/t12-,14+,15-,16+,17+/m0/s1
InChIKeyMVTIBWCSLSONPH-MBTJNXJPSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane with MolForge

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Related Compounds

(2R,3R,4S,5S,6S)-2,3,5-trimethyl-6-[(E)-2-phenylethenyl]oxan-4-ol
CID 130359473
4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 6017272
(3R,4R)-3-methyl-2,2,2-triphenyl-4-[(E)-2-phenylethenyl]-1,2λ5-oxaphosphetane
CID 134876536
(4R,5S,6R)-2,2,4,5-tetramethyl-6-[(E)-2-phenylethenyl]-1,3-dioxane
CID 11673198
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
(3aS,5S,6aS)-5-[(E)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]furan
CID 102575630
(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane
CID 102095400
(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane
CID 142892623
(2S,4S)-4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 93475595
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
(3R,4S,5R)-2-(2-phenylethenyl)oxane-3,4,5-triol
CID 139734184
(2R,3S,5R,6S)-3,4-dimethyl-2-phenyl-5,6-bis[(E)-2-phenylethenyl]morpholine
CID 11349970

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane (CID 102338797) is (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane is C#C[C@H]1O[C@@H]2C[C@H]1O[C@@H](/C=C/c1ccccc1)[C@@H]2C.
What is the InChIKey of (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane?
The InChIKey is MVTIBWCSLSONPH-MBTJNXJPSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-14-17-11-16(18-14)12(2)15(19-17)10-9-13-7-5-4-6-8-13/h1,4-10,12,14-17H,11H2,2H3/b10-9+/t12-,14+,15-,16+,17+/m0/s1.
What are the key properties of (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane?
(1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane has a molecular weight of 254.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,7R)-7-ethynyl-4-methyl-3-[(E)-2-phenylethenyl]-2,6-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 102338797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).