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

C14H18O3 — CID 71813458

IUPAC(1R,2R,6S,9R)-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]3C4C(=O)CCC[C@]43[C@H]2O1
InChIInChI=1S/C14H18O3/c1-13(2)16-10-6-5-8-11-9(15)4-3-7-14(8,11)12(10)17-13/h5-6,8,10-12H,3-4,7H2,1-2H3/t8-,10+,11?,12+,14-/m1/s1
InChIKeyMDOGILJJYUYWDG-GKEXTQDISA-N
MW234.29 g/mol
LogP2.06
Rot. Bonds

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

(1R,2R,6S,9R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one (PubChem CID 71813458) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,2R,6S,9R)-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)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
PubChem CID71813458
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,2R,6S,9R)-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]3C4C(=O)CCC[C@]43[C@H]2O1
InChIInChI=1S/C14H18O3/c1-13(2)16-10-6-5-8-11-9(15)4-3-7-14(8,11)12(10)17-13/h5-6,8,10-12H,3-4,7H2,1-2H3/t8-,10+,11?,12+,14-/m1/s1
InChIKeyMDOGILJJYUYWDG-GKEXTQDISA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.06
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 (1R,2R,6S,9R)-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)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one (CID 71813458) is (1R,2R,6S,9R)-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)-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)-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]3C4C(=O)CCC[C@]43[C@H]2O1.
What is the InChIKey of (1R,2R,6S,9R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
The InChIKey is MDOGILJJYUYWDG-GKEXTQDISA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)16-10-6-5-8-11-9(15)4-3-7-14(8,11)12(10)17-13/h5-6,8,10-12H,3-4,7H2,1-2H3/t8-,10+,11?,12+,14-/m1/s1.
What are the key properties of (1R,2R,6S,9R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one?
(1R,2R,6S,9R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one has a molecular weight of 234.29 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one is sourced from PubChem (CID 71813458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).