[3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate

C22H32O5 — CID 14164287

IUPAC[3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
SMILESCC(=O)OC1OC2OC(=O)CC1C2C1(C)CCC2=C(CCCC2(C)C)C1C
InChIInChI=1S/C22H32O5/c1-12-14-7-6-9-21(3,4)16(14)8-10-22(12,5)18-15-11-17(24)26-20(18)27-19(15)25-13(2)23/h12,15,18-20H,6-11H2,1-5H3
InChIKeyQFAJOILVRWFPQA-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.35
Rot. Bonds2

About [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate

[3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate (PubChem CID 14164287) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate.

Molecular Properties

Compound Name[3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
PubChem CID14164287
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
SMILESCC(=O)OC1OC2OC(=O)CC1C2C1(C)CCC2=C(CCCC2(C)C)C1C
InChIInChI=1S/C22H32O5/c1-12-14-7-6-9-21(3,4)16(14)8-10-22(12,5)18-15-11-17(24)26-20(18)27-19(15)25-13(2)23/h12,15,18-20H,6-11H2,1-5H3
InChIKeyQFAJOILVRWFPQA-UHFFFAOYSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate with MolForge

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Related Compounds

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CID 23247763
Aplyviolene
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(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 10313837
Aplysulphurin 1
CID 44584597
(1S,4S,9R,12S)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 101590143
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 163045430
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 22832207
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
(1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 163078952
9-Methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 14759830
[(1S,5R,6S)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 20055751
(3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 118857879

Frequently Asked Questions

What is the IUPAC name of [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The IUPAC name of [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate (CID 14164287) is [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate.
What is the SMILES notation for [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The canonical SMILES for [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate is CC(=O)OC1OC2OC(=O)CC1C2C1(C)CCC2=C(CCCC2(C)C)C1C.
What is the InChIKey of [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The InChIKey is QFAJOILVRWFPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-12-14-7-6-9-21(3,4)16(14)8-10-22(12,5)18-15-11-17(24)26-20(18)27-19(15)25-13(2)23/h12,15,18-20H,6-11H2,1-5H3.
What are the key properties of [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
[3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate is sourced from PubChem (CID 14164287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).