2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one

C21H32O5 — CID 101022152

IUPAC2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one
SMILESCOCC1(COC)CC2=CC(=O)CC3CC(COC)(COC)CC3=C2C1
InChIInChI=1S/C21H32O5/c1-23-11-20(12-24-2)7-15-5-17(22)6-16-8-21(13-25-3,14-26-4)10-19(16)18(15)9-20/h5,16H,6-14H2,1-4H3
InChIKeyXSEVHMYCGPUUDB-UHFFFAOYSA-N
MW364.48 g/mol
LogP2.94
Rot. Bonds8

About 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one

2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one (PubChem CID 101022152) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one.

Molecular Properties

Compound Name2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one
PubChem CID101022152
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one
SMILESCOCC1(COC)CC2=CC(=O)CC3CC(COC)(COC)CC3=C2C1
InChIInChI=1S/C21H32O5/c1-23-11-20(12-24-2)7-15-5-17(22)6-16-8-21(13-25-3,14-26-4)10-19(16)18(15)9-20/h5,16H,6-14H2,1-4H3
InChIKeyXSEVHMYCGPUUDB-UHFFFAOYSA-N
XLogP2.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one?
The IUPAC name of 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one (CID 101022152) is 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one.
What is the SMILES notation for 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one?
The canonical SMILES for 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one is COCC1(COC)CC2=CC(=O)CC3CC(COC)(COC)CC3=C2C1.
What is the InChIKey of 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one?
The InChIKey is XSEVHMYCGPUUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-23-11-20(12-24-2)7-15-5-17(22)6-16-8-21(13-25-3,14-26-4)10-19(16)18(15)9-20/h5,16H,6-14H2,1-4H3.
What are the key properties of 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one?
2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one has a molecular weight of 364.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one is sourced from PubChem (CID 101022152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).