methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

C20H28O3 — CID 134972565

IUPACmethyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(CC/C=C(\C)CCC=C(C)C)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C20H28O3/c1-14(2)8-5-9-15(3)10-6-13-18-19(20(21)22-4)16-11-7-12-17(16)23-18/h7-8,10,12,16-17H,5-6,9,11,13H2,1-4H3/b15-10+/t16-,17+/m0/s1
InChIKeyIBOYXJNARILPFZ-UTZIXYHNSA-N
MW316.44 g/mol
LogP4.86
Rot. Bonds7

About methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 134972565) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID134972565
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(CC/C=C(\C)CCC=C(C)C)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C20H28O3/c1-14(2)8-5-9-15(3)10-6-13-18-19(20(21)22-4)16-11-7-12-17(16)23-18/h7-8,10,12,16-17H,5-6,9,11,13H2,1-4H3/b15-10+/t16-,17+/m0/s1
InChIKeyIBOYXJNARILPFZ-UTZIXYHNSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 134972565) is methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is COC(=O)C1=C(CC/C=C(\C)CCC=C(C)C)O[C@@H]2C=CC[C@H]12.
What is the InChIKey of methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is IBOYXJNARILPFZ-UTZIXYHNSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)8-5-9-15(3)10-6-13-18-19(20(21)22-4)16-11-7-12-17(16)23-18/h7-8,10,12,16-17H,5-6,9,11,13H2,1-4H3/b15-10+/t16-,17+/m0/s1.
What are the key properties of methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 134972565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).