(1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane

C12H18O4 — CID 134883065

IUPAC(1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane
SMILESC/C=C1/COC[C@H]2O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O4/c1-4-7-5-13-6-8-10-11(9(7)14-8)16-12(2,3)15-10/h4,8-11H,5-6H2,1-3H3/b7-4-/t8-,9+,10-,11+/m1/s1
InChIKeyOZRAVNXLCUYTQR-CDEVXYHISA-N
MW226.27 g/mol
LogP1.25
Rot. Bonds

About (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane

(1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane (PubChem CID 134883065) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane.

Molecular Properties

Compound Name(1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane
PubChem CID134883065
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane
SMILESC/C=C1/COC[C@H]2O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O4/c1-4-7-5-13-6-8-10-11(9(7)14-8)16-12(2,3)15-10/h4,8-11H,5-6H2,1-3H3/b7-4-/t8-,9+,10-,11+/m1/s1
InChIKeyOZRAVNXLCUYTQR-CDEVXYHISA-N
XLogP1.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-11-ylidene]methyl]-trimethylsilane
CID 134883087
(3aR,5S,6Z,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylidene-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 135028673
(3aR,5S,6E,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylidene-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 135030608
(3aR,5S,6E,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-propylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 170314528
(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane
CID 10955260
(1S,2R,6R,8R,9R,11Z)-9-methoxy-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradec-11-ene
CID 12184306
(2R,6R,8S,9S,11R)-9-but-3-enyl-4,4-dimethyl-11-pent-4-enyl-3,5,7,10-tetraoxatricyclo[6.4.0.02,6]dodec-1(12)-ene
CID 12187099
(2R,6R,8S,9R,11R)-9-but-3-enyl-4,4-dimethyl-11-pent-4-enyl-3,5,7,10-tetraoxatricyclo[6.4.0.02,6]dodec-1(12)-ene
CID 12187100
(2R,6R,8S,9S,11R)-4,4-dimethyl-9-(2-methylprop-2-enyl)-11-pent-4-enyl-3,5,7,10-tetraoxatricyclo[6.4.0.02,6]dodec-1(12)-ene
CID 12187101
(2R,6R,8S,9R,11R)-4,4-dimethyl-9-(2-methylprop-2-enyl)-11-pent-4-enyl-3,5,7,10-tetraoxatricyclo[6.4.0.02,6]dodec-1(12)-ene
CID 12187102
(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylprop-1-enyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 73056985
(3'aS,5S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[2H-furan-5,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
CID 101736247

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane?
The IUPAC name of (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane (CID 134883065) is (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane.
What is the SMILES notation for (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane?
The canonical SMILES for (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane is C/C=C1/COC[C@H]2O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane?
The InChIKey is OZRAVNXLCUYTQR-CDEVXYHISA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-5-13-6-8-10-11(9(7)14-8)16-12(2,3)15-10/h4,8-11H,5-6H2,1-3H3/b7-4-/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane?
(1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane has a molecular weight of 226.27 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,11Z)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane is sourced from PubChem (CID 134883065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).