(3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H28O3 — CID 57063601

IUPAC(3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C=CC(=O)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C18H28O3/c1-5-6-8-18(3,4)9-7-14(19)17-12(2)10-15-13(17)11-16(20)21-15/h7,9,12-13,15,17H,5-6,8,10-11H2,1-4H3/t12-,13+,15+,17+/m1/s1
InChIKeySEBCCICRJSZYSQ-RMRKRWHISA-N
MW292.42 g/mol
LogP3.92
Rot. Bonds6

About (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57063601) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57063601
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C=CC(=O)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C18H28O3/c1-5-6-8-18(3,4)9-7-14(19)17-12(2)10-15-13(17)11-16(20)21-15/h7,9,12-13,15,17H,5-6,8,10-11H2,1-4H3/t12-,13+,15+,17+/m1/s1
InChIKeySEBCCICRJSZYSQ-RMRKRWHISA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

8-Acetoxy-4-acoren-3-one
CID 85288994
2-Acetoxyacorenone
CID 10850234
[(2R,3R,3aS,4Z,8S,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,3a,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 145975977
(4S,6S,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 102306506
(4S,6R,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 135025381
[(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate
CID 11792732
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56989539
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57186146
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57297923
(3aR,4R,5R,6aS)-4-[(4S)-4-fluoro-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57320879
(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577210
(3aR,4R,5R,6aR)-5-methyl-4-[3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558011

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57063601) is (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(C)C=CC(=O)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SEBCCICRJSZYSQ-RMRKRWHISA-N. The full InChI is InChI=1S/C18H28O3/c1-5-6-8-18(3,4)9-7-14(19)17-12(2)10-15-13(17)11-16(20)21-15/h7,9,12-13,15,17H,5-6,8,10-11H2,1-4H3/t12-,13+,15+,17+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 292.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57063601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).