(1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H20O5 — CID 22842876

IUPAC(1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=C[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C13H20O5/c1-6-13-10(17-12(4,5)18-13)9-8(7-14-13)15-11(2,3)16-9/h6,8-10H,1,7H2,2-5H3/t8-,9-,10+,13+/m1/s1
InChIKeyJJQAYPIKZXOSSX-DNJQJEMRSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds1

About (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 22842876) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID22842876
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=C[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C13H20O5/c1-6-13-10(17-12(4,5)18-13)9-8(7-14-13)15-11(2,3)16-9/h6,8-10H,1,7H2,2-5H3/t8-,9-,10+,13+/m1/s1
InChIKeyJJQAYPIKZXOSSX-DNJQJEMRSA-N
XLogP1.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,9R)-6-ethenyl-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

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(1S,2R,6R,8R,9S)-8-[(E)-2-methoxyethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11055259
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CID 101700794
(6R,9R)-4,4,11,11-tetramethyl-8-methylidene-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134830663
(6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134853712
(3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]
CID 134856114
(1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134870709
(3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 134878479
(3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylidene-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
CID 134930515
(6R,9S)-4,4,11,11-tetramethyl-8-(prop-2-enoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135024919
alpha-D-Galactohex-5-enopyranose, 1,2:3,4-di-O-isopropylidene-5,6-dideoxy-
CID 540048

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 22842876) is (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C=C[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is JJQAYPIKZXOSSX-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-13-10(17-12(4,5)18-13)9-8(7-14-13)15-11(2,3)16-9/h6,8-10H,1,7H2,2-5H3/t8-,9-,10+,13+/m1/s1.
What are the key properties of (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 256.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9R)-6-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 22842876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).