(1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one

C28H36O6 — CID 139092780

IUPAC(1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
SMILESCC1(C)O[C@H]2C=C[C@@H]3[C@H]4C(=O)CCC[C@@]34[C@H]2O1.CC1(C)O[C@H]2C=C[C@@H]3[C@H]4C(=O)CCC[C@@]34[C@H]2O1
InChIInChI=1S/2C14H18O3/c2*1-13(2)16-10-6-5-8-11-9(15)4-3-7-14(8,11)12(10)17-13/h2*5-6,8,10-12H,3-4,7H2,1-2H3/t2*8-,10+,11+,12+,14-/m11/s1
InChIKeyYMKHFBGJMVAUCZ-LCNMGSOQSA-N
MW468.59 g/mol
LogP4.12
Rot. Bonds

About (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one

(1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one (PubChem CID 139092780) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one.

Molecular Properties

Compound Name(1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
PubChem CID139092780
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
SMILESCC1(C)O[C@H]2C=C[C@@H]3[C@H]4C(=O)CCC[C@@]34[C@H]2O1.CC1(C)O[C@H]2C=C[C@@H]3[C@H]4C(=O)CCC[C@@]34[C@H]2O1
InChIInChI=1S/2C14H18O3/c2*1-13(2)16-10-6-5-8-11-9(15)4-3-7-14(8,11)12(10)17-13/h2*5-6,8,10-12H,3-4,7H2,1-2H3/t2*8-,10+,11+,12+,14-/m11/s1
InChIKeyYMKHFBGJMVAUCZ-LCNMGSOQSA-N
XLogP4.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
The IUPAC name of (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one (CID 139092780) is (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one.
What is the SMILES notation for (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
The canonical SMILES for (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one is CC1(C)O[C@H]2C=C[C@@H]3[C@H]4C(=O)CCC[C@@]34[C@H]2O1.CC1(C)O[C@H]2C=C[C@@H]3[C@H]4C(=O)CCC[C@@]34[C@H]2O1.
What is the InChIKey of (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
The InChIKey is YMKHFBGJMVAUCZ-LCNMGSOQSA-N. The full InChI is InChI=1S/2C14H18O3/c2*1-13(2)16-10-6-5-8-11-9(15)4-3-7-14(8,11)12(10)17-13/h2*5-6,8,10-12H,3-4,7H2,1-2H3/t2*8-,10+,11+,12+,14-/m11/s1.
What are the key properties of (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
(1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one has a molecular weight of 468.59 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one is sourced from PubChem (CID 139092780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).