(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one

C12H18O5 — CID 101154036

IUPAC(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
SMILESCC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)C[C@@H]2O1
InChIInChI=1S/C12H18O5/c1-11(2)14-7-5-6(13)8-10(9(7)16-11)17-12(3,4)15-8/h7-10H,5H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyCOXSXIHCKVBZHZ-AATLWQCWSA-N
MW242.27 g/mol
LogP1.00
Rot. Bonds

About (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one

(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one (PubChem CID 101154036) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one.

Molecular Properties

Compound Name(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
PubChem CID101154036
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
SMILESCC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)C[C@@H]2O1
InChIInChI=1S/C12H18O5/c1-11(2)14-7-5-6(13)8-10(9(7)16-11)17-12(3,4)15-8/h7-10H,5H2,1-4H3/t7-,8-,9-,10+/m0/s1
InChIKeyCOXSXIHCKVBZHZ-AATLWQCWSA-N
XLogP1.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-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,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
The IUPAC name of (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one (CID 101154036) is (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one.
What is the SMILES notation for (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
The canonical SMILES for (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one is CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C(=O)C[C@@H]2O1.
What is the InChIKey of (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
The InChIKey is COXSXIHCKVBZHZ-AATLWQCWSA-N. The full InChI is InChI=1S/C12H18O5/c1-11(2)14-7-5-6(13)8-10(9(7)16-11)17-12(3,4)15-8/h7-10H,5H2,1-4H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one has a molecular weight of 242.27 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one is sourced from PubChem (CID 101154036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).