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

C13H20O5 — CID 134853712

IUPAC(6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h6-11H,1H2,2-5H3/t7?,8-,9?,10?,11+/m0/s1
InChIKeyAAGXJSGQWNHBBS-RWNUZECNSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds1

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

(6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 134853712) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID134853712
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h6-11H,1H2,2-5H3/t7?,8-,9?,10?,11+/m0/s1
InChIKeyAAGXJSGQWNHBBS-RWNUZECNSA-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'}

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Related Compounds

1-O,2-O,3-O,4-O-Bis(1-methylethylidene)-6-deoxy-L-arabino-5-hexenopyranose
CID 10060280
6,7-Dideoxy-1,2:3,4-di-O-isopropylidene-alpha-L-galacto-hept-6-enopyranose
CID 89888643
(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
(1R)-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]prop-2-en-1-ol
CID 14015641
(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]prop-2-en-1-ol
CID 14015642
(6S)-8-C-Chloro-6,7,8-trideoxy-1,1:3,4-di-O-isopropylidene-alpha-D-galacto-oct-6,7-dienopyranose
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
(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,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 134878382
(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
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134931261

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 134853712) is (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (6R,9S)-8-ethenyl-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)OC2C2OC(C)(C)O[C@@H]12.
What is the InChIKey of (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is AAGXJSGQWNHBBS-RWNUZECNSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h6-11H,1H2,2-5H3/t7?,8-,9?,10?,11+/m0/s1.
What are the key properties of (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(6R,9S)-8-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 (6R,9S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134853712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).