(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

C12H16O5 — CID 134883110

IUPAC(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESC/C=C1/C(=O)OC[C@H]2O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O5/c1-4-6-8-10-9(16-12(2,3)17-10)7(15-8)5-14-11(6)13/h4,7-10H,5H2,1-3H3/b6-4+/t7-,8+,9-,10+/m1/s1
InChIKeyAPAABWLZCOVFRT-RZLFDTSJSA-N
MW240.25 g/mol
LogP0.78
Rot. Bonds

About (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (PubChem CID 134883110) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
PubChem CID134883110
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESC/C=C1/C(=O)OC[C@H]2O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O5/c1-4-6-8-10-9(16-12(2,3)17-10)7(15-8)5-14-11(6)13/h4,7-10H,5H2,1-3H3/b6-4+/t7-,8+,9-,10+/m1/s1
InChIKeyAPAABWLZCOVFRT-RZLFDTSJSA-N
XLogP0.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The IUPAC name of (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (CID 134883110) is (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.
What is the SMILES notation for (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The canonical SMILES for (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is C/C=C1/C(=O)OC[C@H]2O[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The InChIKey is APAABWLZCOVFRT-RZLFDTSJSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-6-8-10-9(16-12(2,3)17-10)7(15-8)5-14-11(6)13/h4,7-10H,5H2,1-3H3/b6-4+/t7-,8+,9-,10+/m1/s1.
What are the key properties of (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one has a molecular weight of 240.25 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is sourced from PubChem (CID 134883110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).