(1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

C11H14O4 — CID 102069685

IUPAC(1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESC[C@]12OCC3CC4C(=O)O[C@](C)(O1)C4C32
InChIInChI=1S/C11H14O4/c1-10-7-5(4-13-10)3-6-8(7)11(2,15-10)14-9(6)12/h5-8H,3-4H2,1-2H3/t5?,6?,7?,8?,10-,11+/m0/s1
InChIKeyQAIWNLMEWQSQJA-ISTLTBPCSA-N
MW210.23 g/mol
LogP0.90
Rot. Bonds

About (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

(1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (PubChem CID 102069685) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.

Molecular Properties

Compound Name(1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
PubChem CID102069685
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESC[C@]12OCC3CC4C(=O)O[C@](C)(O1)C4C32
InChIInChI=1S/C11H14O4/c1-10-7-5(4-13-10)3-6-8(7)11(2,15-10)14-9(6)12/h5-8H,3-4H2,1-2H3/t5?,6?,7?,8?,10-,11+/m0/s1
InChIKeyQAIWNLMEWQSQJA-ISTLTBPCSA-N
XLogP0.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one 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,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The IUPAC name of (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (CID 102069685) is (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.
What is the SMILES notation for (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The canonical SMILES for (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is C[C@]12OCC3CC4C(=O)O[C@](C)(O1)C4C32.
What is the InChIKey of (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The InChIKey is QAIWNLMEWQSQJA-ISTLTBPCSA-N. The full InChI is InChI=1S/C11H14O4/c1-10-7-5(4-13-10)3-6-8(7)11(2,15-10)14-9(6)12/h5-8H,3-4H2,1-2H3/t5?,6?,7?,8?,10-,11+/m0/s1.
What are the key properties of (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
(1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one has a molecular weight of 210.23 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is sourced from PubChem (CID 102069685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).