(1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one

C14H20O3 — CID 102573451

IUPAC(1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one
SMILESC=C1CCCC[C@@H]2C[C@H]3C(=O)OC(C)(C)O[C@@]123
InChIInChI=1S/C14H20O3/c1-9-6-4-5-7-10-8-11-12(15)16-13(2,3)17-14(9,10)11/h10-11H,1,4-8H2,2-3H3/t10-,11+,14+/m1/s1
InChIKeyVLAFQYIZYCZRFJ-SUNKGSAMSA-N
MW236.31 g/mol
LogP2.80
Rot. Bonds

About (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one

(1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one (PubChem CID 102573451) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one.

Molecular Properties

Compound Name(1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one
PubChem CID102573451
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one
SMILESC=C1CCCC[C@@H]2C[C@H]3C(=O)OC(C)(C)O[C@@]123
InChIInChI=1S/C14H20O3/c1-9-6-4-5-7-10-8-11-12(15)16-13(2,3)17-14(9,10)11/h10-11H,1,4-8H2,2-3H3/t10-,11+,14+/m1/s1
InChIKeyVLAFQYIZYCZRFJ-SUNKGSAMSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
The IUPAC name of (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one (CID 102573451) is (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one.
What is the SMILES notation for (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
The canonical SMILES for (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one is C=C1CCCC[C@@H]2C[C@H]3C(=O)OC(C)(C)O[C@@]123.
What is the InChIKey of (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
The InChIKey is VLAFQYIZYCZRFJ-SUNKGSAMSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-6-4-5-7-10-8-11-12(15)16-13(2,3)17-14(9,10)11/h10-11H,1,4-8H2,2-3H3/t10-,11+,14+/m1/s1.
What are the key properties of (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one?
(1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R)-3,3-dimethyl-13-methylidene-2,4-dioxatricyclo[6.5.0.01,6]tridecan-5-one is sourced from PubChem (CID 102573451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).