(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

C12H18O3 — CID 10632258

IUPAC(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCCC[C@H]1C(=O)/C(=C/OC)[C@@H]2COC[C@H]12
InChIInChI=1S/C12H18O3/c1-3-4-8-9-6-15-7-10(9)11(5-14-2)12(8)13/h5,8-10H,3-4,6-7H2,1-2H3/b11-5+/t8-,9-,10-/m1/s1
InChIKeyXIWGEMSVXPIUFE-XWBZNZNRSA-N
MW210.27 g/mol
LogP1.78
Rot. Bonds3

About (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (PubChem CID 10632258) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
PubChem CID10632258
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCCC[C@H]1C(=O)/C(=C/OC)[C@@H]2COC[C@H]12
InChIInChI=1S/C12H18O3/c1-3-4-8-9-6-15-7-10(9)11(5-14-2)12(8)13/h5,8-10H,3-4,6-7H2,1-2H3/b11-5+/t8-,9-,10-/m1/s1
InChIKeyXIWGEMSVXPIUFE-XWBZNZNRSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Oxatricyclo[5.2.1.02,6]dec-1(9)-en-10-one
CID 91084393
2-Methyl-1-(4-oxatricyclo[5.2.1.02,6]decan-8-yl)prop-2-en-1-one
CID 149780749
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10607503
(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10702249
(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10726106
(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 10728519
1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
CID 15253226
1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]ethanone
CID 59954686
(4E)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111051
(5E)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 101111054
(3aR,4R,6aR)-4-(3-methylbut-1-en-2-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one
CID 101733377
3,4-dihydro-2H-pyran-5-yl-(2-methylcyclopentyl)methanone
CID 107187415

Frequently Asked Questions

What is the IUPAC name of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The IUPAC name of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (CID 10632258) is (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.
What is the SMILES notation for (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The canonical SMILES for (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is CCC[C@H]1C(=O)/C(=C/OC)[C@@H]2COC[C@H]12.
What is the InChIKey of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The InChIKey is XIWGEMSVXPIUFE-XWBZNZNRSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-8-9-6-15-7-10(9)11(5-14-2)12(8)13/h5,8-10H,3-4,6-7H2,1-2H3/b11-5+/t8-,9-,10-/m1/s1.
What are the key properties of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one has a molecular weight of 210.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is sourced from PubChem (CID 10632258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).