[2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate

C25H32O9 — CID 101022154

IUPAC[2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CC2=CC(=O)CC3CC(COC(C)=O)(COC(C)=O)CC3=C2C1
InChIInChI=1S/C25H32O9/c1-15(26)31-11-24(12-32-16(2)27)7-19-5-21(30)6-20-8-25(13-33-17(3)28,14-34-18(4)29)10-23(20)22(19)9-24/h5,20H,6-14H2,1-4H3
InChIKeyPIXDHDDKSSMFBA-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.61
Rot. Bonds8

About [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate

[2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate (PubChem CID 101022154) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate.

Molecular Properties

Compound Name[2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate
PubChem CID101022154
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Name[2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CC2=CC(=O)CC3CC(COC(C)=O)(COC(C)=O)CC3=C2C1
InChIInChI=1S/C25H32O9/c1-15(26)31-11-24(12-32-16(2)27)7-19-5-21(30)6-20-8-25(13-33-17(3)28,14-34-18(4)29)10-23(20)22(19)9-24/h5,20H,6-14H2,1-4H3
InChIKeyPIXDHDDKSSMFBA-UHFFFAOYSA-N
XLogP2.61
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,2,8,8-tetrakis(methoxymethyl)-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-5-one
CID 101022152
[2-(acetyloxymethyl)-6-cyano-5-oxo-1,3,3a,4-tetrahydropentalen-2-yl]methyl acetate
CID 11197067
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
CID 155673445
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
CID 167886348
(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate
CID 14243117
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[1-(sulfanylmethyl)cyclopropyl]methyl acetate
CID 150919960
[(1S,2R)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
CID 10397526
[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate
CID 6711898

Frequently Asked Questions

What is the IUPAC name of [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate?
The IUPAC name of [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate (CID 101022154) is [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate.
What is the SMILES notation for [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate?
The canonical SMILES for [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)CC2=CC(=O)CC3CC(COC(C)=O)(COC(C)=O)CC3=C2C1.
What is the InChIKey of [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate?
The InChIKey is PIXDHDDKSSMFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O9/c1-15(26)31-11-24(12-32-16(2)27)7-19-5-21(30)6-20-8-25(13-33-17(3)28,14-34-18(4)29)10-23(20)22(19)9-24/h5,20H,6-14H2,1-4H3.
What are the key properties of [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate?
[2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate has a molecular weight of 476.52 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate is sourced from PubChem (CID 101022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).