9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione

C22H36O3 — CID 88625564

IUPAC9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione
SMILESCC(C)C1CCCCCC2(C3CCCCCCC3)C(=O)OC(=O)C12C
InChIInChI=1S/C22H36O3/c1-16(2)18-14-10-7-11-15-22(17-12-8-5-4-6-9-13-17)20(24)25-19(23)21(18,22)3/h16-18H,4-15H2,1-3H3
InChIKeyQTHUJSUHXDRBTJ-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.66
Rot. Bonds2

About 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione

9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione (PubChem CID 88625564) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione.

Molecular Properties

Compound Name9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione
PubChem CID88625564
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione
SMILESCC(C)C1CCCCCC2(C3CCCCCCC3)C(=O)OC(=O)C12C
InChIInChI=1S/C22H36O3/c1-16(2)18-14-10-7-11-15-22(17-12-8-5-4-6-9-13-17)20(24)25-19(23)21(18,22)3/h16-18H,4-15H2,1-3H3
InChIKeyQTHUJSUHXDRBTJ-UHFFFAOYSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione?
The IUPAC name of 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione (CID 88625564) is 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione.
What is the SMILES notation for 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione?
The canonical SMILES for 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione is CC(C)C1CCCCCC2(C3CCCCCCC3)C(=O)OC(=O)C12C.
What is the InChIKey of 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione?
The InChIKey is QTHUJSUHXDRBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-16(2)18-14-10-7-11-15-22(17-12-8-5-4-6-9-13-17)20(24)25-19(23)21(18,22)3/h16-18H,4-15H2,1-3H3.
What are the key properties of 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione?
9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione has a molecular weight of 348.53 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-cyclooctyl-3a-methyl-4-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[c]furan-1,3-dione is sourced from PubChem (CID 88625564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).