(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane

C18H25IO2 — CID 101063745

IUPAC(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane
SMILESC#CC[C@H](O[C@@H]1OCCC[C@H]1I)C1=CC[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C18H25IO2/c1-4-6-16(21-17-15(19)7-5-10-20-17)13-9-8-12-11-14(13)18(12,2)3/h1,9,12,14-17H,5-8,10-11H2,2-3H3/t12-,14+,15+,16-,17-/m0/s1
InChIKeyMBBXFOWGUPHLSR-WFKFIOEPSA-N
MW400.30 g/mol
LogP4.33
Rot. Bonds4

About (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane

(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane (PubChem CID 101063745) has the molecular formula C18H25IO2 and a molecular weight of 400.30 g/mol. Its IUPAC name is (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane.

Molecular Properties

Compound Name(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane
PubChem CID101063745
Molecular FormulaC18H25IO2
Molecular Weight400.30 g/mol
Exact Mass400.09
IUPAC Name(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane
SMILESC#CC[C@H](O[C@@H]1OCCC[C@H]1I)C1=CC[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C18H25IO2/c1-4-6-16(21-17-15(19)7-5-10-20-17)13-9-8-12-11-14(13)18(12,2)3/h1,9,12,14-17H,5-8,10-11H2,2-3H3/t12-,14+,15+,16-,17-/m0/s1
InChIKeyMBBXFOWGUPHLSR-WFKFIOEPSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane with MolForge

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

Launch Full Analysis

Related Compounds

(1R,3R)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164673862
(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164680463
(1S,3R)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164681095
2-[(4,6,6-Trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]oxane
CID 289719
(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063741
2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10665978
2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10696151
2-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methoxy]oxane
CID 11096616
2-[(6,6-Dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane
CID 85397589
(2S,4E,4aR,8aS)-2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-(iodomethylidene)-3,4a,5,6,7,8a-hexahydro-2H-pyrano[2,3-b]pyran
CID 101063737
(2S,3R)-3-iodo-2-[(1S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063743

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane?
The IUPAC name of (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane (CID 101063745) is (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane.
What is the SMILES notation for (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane?
The canonical SMILES for (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane is C#CC[C@H](O[C@@H]1OCCC[C@H]1I)C1=CC[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane?
The InChIKey is MBBXFOWGUPHLSR-WFKFIOEPSA-N. The full InChI is InChI=1S/C18H25IO2/c1-4-6-16(21-17-15(19)7-5-10-20-17)13-9-8-12-11-14(13)18(12,2)3/h1,9,12,14-17H,5-8,10-11H2,2-3H3/t12-,14+,15+,16-,17-/m0/s1.
What are the key properties of (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane?
(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane has a molecular weight of 400.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane is sourced from PubChem (CID 101063745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).