6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one

C21H34O3 — CID 70586054

IUPAC6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCCCCCCC=CC12CCCC1CC(=O)C2OC1CCCCO1
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-8-13-21-14-10-11-17(21)16-18(22)20(21)24-19-12-7-9-15-23-19/h8,13,17,19-20H,2-7,9-12,14-16H2,1H3
InChIKeyJBXOUUUZQFUOCV-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.18
Rot. Bonds8

About 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one

6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 70586054) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID70586054
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCCCCCCC=CC12CCCC1CC(=O)C2OC1CCCCO1
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-8-13-21-14-10-11-17(21)16-18(22)20(21)24-19-12-7-9-15-23-19/h8,13,17,19-20H,2-7,9-12,14-16H2,1H3
InChIKeyJBXOUUUZQFUOCV-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134922444
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(E)-9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822066
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822067
methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
CID 54507895
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56613451
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56635942
methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
CID 57115160
methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
CID 57189142
(3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 57319519
(3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70407706
4-[(1Z)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70407709
(3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70407738

Frequently Asked Questions

What is the IUPAC name of 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 70586054) is 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one is CCCCCCC=CC12CCCC1CC(=O)C2OC1CCCCO1.
What is the InChIKey of 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is JBXOUUUZQFUOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-5-6-8-13-21-14-10-11-17(21)16-18(22)20(21)24-19-12-7-9-15-23-19/h8,13,17,19-20H,2-7,9-12,14-16H2,1H3.
What are the key properties of 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 334.50 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 70586054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).