(1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one

C15H20O3 — CID 71813622

IUPAC(1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one
SMILESCC1(C)O[C@H]2C=C[C@@H]3C(=O)C4(C)CCC[C@@]34[C@H]2O1
InChIInChI=1S/C15H20O3/c1-13(2)17-10-6-5-9-11(16)14(3)7-4-8-15(9,14)12(10)18-13/h5-6,9-10,12H,4,7-8H2,1-3H3/t9-,10+,12+,14?,15+/m1/s1
InChIKeyNLXCJCNBMQRAOD-YLEBHWOPSA-N
MW248.32 g/mol
LogP2.45
Rot. Bonds

About (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one

(1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one (PubChem CID 71813622) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one.

Molecular Properties

Compound Name(1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one
PubChem CID71813622
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one
SMILESCC1(C)O[C@H]2C=C[C@@H]3C(=O)C4(C)CCC[C@@]34[C@H]2O1
InChIInChI=1S/C15H20O3/c1-13(2)17-10-6-5-9-11(16)14(3)7-4-8-15(9,14)12(10)18-13/h5-6,9-10,12H,4,7-8H2,1-3H3/t9-,10+,12+,14?,15+/m1/s1
InChIKeyNLXCJCNBMQRAOD-YLEBHWOPSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one with MolForge

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Related Compounds

(3aS,5aS,7aS,7bR)-2,2,6,6-tetramethyl-3a,5a,7a,7b-tetrahydrocyclobuta[g][1,3]benzodioxol-7-one
CID 11816908
(1R,2R,6S,9S,10R)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
CID 139092779
(1R,2R,6S,9R,10R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
CID 139092781
(1R,2R,6S,9S)-4,4,10-trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
CID 71813450
(1R,2R,6S,9R)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
CID 71813458
(1S,2R,6S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
CID 71813459
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
CID 71813619
(1S,2R,6S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one
CID 71813620
4,4,10-Trimethyl-3,5-dioxatetracyclo[7.5.0.01,10.02,6]tetradec-7-en-11-one
CID 102433194

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one?
The IUPAC name of (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one (CID 71813622) is (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one.
What is the SMILES notation for (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one?
The canonical SMILES for (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one is CC1(C)O[C@H]2C=C[C@@H]3C(=O)C4(C)CCC[C@@]34[C@H]2O1.
What is the InChIKey of (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one?
The InChIKey is NLXCJCNBMQRAOD-YLEBHWOPSA-N. The full InChI is InChI=1S/C15H20O3/c1-13(2)17-10-6-5-9-11(16)14(3)7-4-8-15(9,14)12(10)18-13/h5-6,9-10,12H,4,7-8H2,1-3H3/t9-,10+,12+,14?,15+/m1/s1.
What are the key properties of (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one?
(1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one has a molecular weight of 248.32 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9S)-4,4,11-trimethyl-3,5-dioxatetracyclo[7.5.0.01,11.02,6]tetradec-7-en-10-one is sourced from PubChem (CID 71813622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).