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

C10H14O3 — CID 10726106

IUPAC(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCO/C=C1/C(=O)C[C@H]2[C@H](C)OC[C@@H]12
InChIInChI=1S/C10H14O3/c1-6-7-3-10(11)9(4-12-2)8(7)5-13-6/h4,6-8H,3,5H2,1-2H3/b9-4+/t6-,7-,8+/m0/s1
InChIKeyRFRZTUZGCJTKHT-SZZMILOWSA-N
MW182.22 g/mol
LogP1.14
Rot. Bonds1

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

(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (PubChem CID 10726106) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
PubChem CID10726106
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCO/C=C1/C(=O)C[C@H]2[C@H](C)OC[C@@H]12
InChIInChI=1S/C10H14O3/c1-6-7-3-10(11)9(4-12-2)8(7)5-13-6/h4,6-8H,3,5H2,1-2H3/b9-4+/t6-,7-,8+/m0/s1
InChIKeyRFRZTUZGCJTKHT-SZZMILOWSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.14
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

(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10582982
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10607503
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10632258
(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10702249
(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
(1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione
CID 101016804
(4E)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111051
(4Z)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111052
(5E)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 101111054
(1S,4S,11S)-2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one
CID 101699908
2,9-Dioxatricyclo[5.3.1.04,11]undec-7-en-6-one
CID 130037158

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The IUPAC name of (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (CID 10726106) is (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.
What is the SMILES notation for (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The canonical SMILES for (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is CO/C=C1/C(=O)C[C@H]2[C@H](C)OC[C@@H]12.
What is the InChIKey of (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The InChIKey is RFRZTUZGCJTKHT-SZZMILOWSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-7-3-10(11)9(4-12-2)8(7)5-13-6/h4,6-8H,3,5H2,1-2H3/b9-4+/t6-,7-,8+/m0/s1.
What are the key properties of (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is sourced from PubChem (CID 10726106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).