[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C23H28O5 — CID 20672798

IUPAC[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCCCC(C)C(=O)/C=C/C1C(OC(=O)c2ccccc2)CC2OC(=O)CC21
InChIInChI=1S/C23H28O5/c1-3-4-8-15(2)19(24)12-11-17-18-13-22(25)27-21(18)14-20(17)28-23(26)16-9-6-5-7-10-16/h5-7,9-12,15,17-18,20-21H,3-4,8,13-14H2,1-2H3/b12-11+
InChIKeyGOCNRMVMQSWTCL-VAWYXSNFSA-N
MW384.47 g/mol
LogP4.12
Rot. Bonds8

About [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 20672798) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID20672798
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCCCC(C)C(=O)/C=C/C1C(OC(=O)c2ccccc2)CC2OC(=O)CC21
InChIInChI=1S/C23H28O5/c1-3-4-8-15(2)19(24)12-11-17-18-13-22(25)27-21(18)14-20(17)28-23(26)16-9-6-5-7-10-16/h5-7,9-12,15,17-18,20-21H,3-4,8,13-14H2,1-2H3/b12-11+
InChIKeyGOCNRMVMQSWTCL-VAWYXSNFSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(3aR,4R,5R,6aS)-4-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56615459
[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68865237
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57272674
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57322896
[(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 18600725
[(4R)-4-(4-methyl-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59963427
[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 90896094
[(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 156528169
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxoprop-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88807731

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 20672798) is [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCC(C)C(=O)/C=C/C1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.
What is the InChIKey of [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is GOCNRMVMQSWTCL-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-4-8-15(2)19(24)12-11-17-18-13-22(25)27-21(18)14-20(17)28-23(26)16-9-6-5-7-10-16/h5-7,9-12,15,17-18,20-21H,3-4,8,13-14H2,1-2H3/b12-11+.
What are the key properties of [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 384.47 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 20672798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).