(3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H22O3 — CID 177175748

IUPAC(3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCc1cccc(OCC/C=C/C2CC[C@@H]3OC(=O)C[C@H]23)c1
InChIInChI=1S/C18H22O3/c1-13-5-4-7-15(11-13)20-10-3-2-6-14-8-9-17-16(14)12-18(19)21-17/h2,4-7,11,14,16-17H,3,8-10,12H2,1H3/b6-2+/t14?,16-,17+/m1/s1
InChIKeyAJBURLLBVBDYLC-WMMFYJRPSA-N
MW286.37 g/mol
LogP3.66
Rot. Bonds5

About (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 177175748) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID177175748
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCc1cccc(OCC/C=C/C2CC[C@@H]3OC(=O)C[C@H]23)c1
InChIInChI=1S/C18H22O3/c1-13-5-4-7-15(11-13)20-10-3-2-6-14-8-9-17-16(14)12-18(19)21-17/h2,4-7,11,14,16-17H,3,8-10,12H2,1H3/b6-2+/t14?,16-,17+/m1/s1
InChIKeyAJBURLLBVBDYLC-WMMFYJRPSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.66
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 (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
CID 88680782
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62712519
1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-[2-(3-methylphenoxy)ethyl]cyclopentanamine
CID 54798962
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
2-methyl-1-[2-(3-methylphenoxy)ethyl]cyclopropan-1-ol
CID 79333712
2-[2-(3-methylphenoxy)ethyl]pyrrolidine
CID 23339440
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 177175748) is (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is Cc1cccc(OCC/C=C/C2CC[C@@H]3OC(=O)C[C@H]23)c1.
What is the InChIKey of (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is AJBURLLBVBDYLC-WMMFYJRPSA-N. The full InChI is InChI=1S/C18H22O3/c1-13-5-4-7-15(11-13)20-10-3-2-6-14-8-9-17-16(14)12-18(19)21-17/h2,4-7,11,14,16-17H,3,8-10,12H2,1H3/b6-2+/t14?,16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 286.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 177175748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).