5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one

C12H18O3 — CID 101210904

IUPAC5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
SMILESCOCC1(COC)CC2=CC(=O)CC2C1
InChIInChI=1S/C12H18O3/c1-14-7-12(8-15-2)5-9-3-11(13)4-10(9)6-12/h3,10H,4-8H2,1-2H3
InChIKeyAUDUHQFDTLLWCV-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.57
Rot. Bonds4

About 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one

5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 101210904) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID101210904
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
SMILESCOCC1(COC)CC2=CC(=O)CC2C1
InChIInChI=1S/C12H18O3/c1-14-7-12(8-15-2)5-9-3-11(13)4-10(9)6-12/h3,10H,4-8H2,1-2H3
InChIKeyAUDUHQFDTLLWCV-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
Dimethyl 5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11746673
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
7a-(2-Methoxy-ethyl)-1-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 14467503
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl 3a-methyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
CID 15500805
2,2,8,8-Tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one
CID 101022152
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde
CID 101496610

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one (CID 101210904) is 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one is COCC1(COC)CC2=CC(=O)CC2C1.
What is the InChIKey of 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is AUDUHQFDTLLWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-14-7-12(8-15-2)5-9-3-11(13)4-10(9)6-12/h3,10H,4-8H2,1-2H3.
What are the key properties of 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one?
5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 101210904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).