(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C12H16O5 — CID 11379458

IUPAC(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC=CC[C@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C12H16O5/c1-4-5-6-7-8(14-10(6)13)9-11(15-7)17-12(2,3)16-9/h4,6-9,11H,1,5H2,2-3H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyGQBAGKGQJUAOLD-ZBGLXGBJSA-N
MW240.25 g/mol
LogP0.98
Rot. Bonds2

About (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 11379458) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID11379458
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC=CC[C@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C12H16O5/c1-4-5-6-7-8(14-10(6)13)9-11(15-7)17-12(2,3)16-9/h4,6-9,11H,1,5H2,2-3H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyGQBAGKGQJUAOLD-ZBGLXGBJSA-N
XLogP0.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 11379458) is (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is C=CC[C@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.
What is the InChIKey of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is GQBAGKGQJUAOLD-ZBGLXGBJSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-5-6-7-8(14-10(6)13)9-11(15-7)17-12(2,3)16-9/h4,6-9,11H,1,5H2,2-3H3/t6-,7-,8+,9-,11-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 240.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 11379458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).