(1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione

C15H20O3 — CID 118701363

IUPAC(1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
SMILESCC1(C)C[C@]23C4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@@H]41
InChIInChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11+,15-/m0/s1
InChIKeyBBIDMUQZCCGABN-BBHHFWFKSA-N
MW248.32 g/mol
LogP2.19
Rot. Bonds

About (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione

(1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione (PubChem CID 118701363) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione.

Molecular Properties

Compound Name(1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
PubChem CID118701363
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
SMILESCC1(C)C[C@]23C4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@@H]41
InChIInChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11+,15-/m0/s1
InChIKeyBBIDMUQZCCGABN-BBHHFWFKSA-N
XLogP2.19
TPSA43.37 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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione?
The IUPAC name of (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione (CID 118701363) is (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione.
What is the SMILES notation for (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione?
The canonical SMILES for (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione is CC1(C)C[C@]23C4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@@H]41.
What is the InChIKey of (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione?
The InChIKey is BBIDMUQZCCGABN-BBHHFWFKSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11+,15-/m0/s1.
What are the key properties of (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione?
(1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione is sourced from PubChem (CID 118701363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).