(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H18O5 — CID 58479312

IUPAC(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC#CC1O[C@@H]2OC(C)(C)OC2[C@@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h1,7-11H,2-5H3/t7?,8-,9+,10?,11+/m0/s1
InChIKeySSGMBZLQKHOMEB-WRCVCXOJSA-N
MW254.28 g/mol
LogP1.02
Rot. Bonds

About (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 58479312) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID58479312
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC#CC1O[C@@H]2OC(C)(C)OC2[C@@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h1,7-11H,2-5H3/t7?,8-,9+,10?,11+/m0/s1
InChIKeySSGMBZLQKHOMEB-WRCVCXOJSA-N
XLogP1.02
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

(1S,6S,9R)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 88893456
(4S,6R)-6-ethynyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 154707074
[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 22831851
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
CID 134275052
(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
CID 15400258
[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 130990439
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanamine
CID 7057290
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 58479312) is (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C#CC1O[C@@H]2OC(C)(C)OC2[C@@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is SSGMBZLQKHOMEB-WRCVCXOJSA-N. The full InChI is InChI=1S/C13H18O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h1,7-11H,2-5H3/t7?,8-,9+,10?,11+/m0/s1.
What are the key properties of (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 254.28 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 58479312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).