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

C10H14O3 — CID 10607503

IUPAC(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCO/C=C1/C(=O)[C@H](C)[C@H]2COC[C@@H]12
InChIInChI=1S/C10H14O3/c1-6-7-4-13-5-8(7)9(3-12-2)10(6)11/h3,6-8H,4-5H2,1-2H3/b9-3+/t6-,7-,8-/m1/s1
InChIKeyNBYMVBSUEHVYJC-ZFZKIYQLSA-N
MW182.22 g/mol
LogP1.00
Rot. Bonds1

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

(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (PubChem CID 10607503) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
PubChem CID10607503
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCO/C=C1/C(=O)[C@H](C)[C@H]2COC[C@@H]12
InChIInChI=1S/C10H14O3/c1-6-7-4-13-5-8(7)9(3-12-2)10(6)11/h3,6-8H,4-5H2,1-2H3/b9-3+/t6-,7-,8-/m1/s1
InChIKeyNBYMVBSUEHVYJC-ZFZKIYQLSA-N
XLogP1.00
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 ≤ 51.00
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-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
(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
(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
(3aR,4R,6aR)-4-(3-methylbut-1-en-2-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one
CID 101733377
(6S)-6-ethenyl-4-propan-2-ylidene-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 102186050
(4E,6S)-4-(2,2-dimethylpropylidene)-6-ethenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 102186055
(3aR,4E,6S,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 177599659

Frequently Asked Questions

What is the IUPAC name of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The IUPAC name of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (CID 10607503) is (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.
What is the SMILES notation for (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The canonical SMILES for (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is CO/C=C1/C(=O)[C@H](C)[C@H]2COC[C@@H]12.
What is the InChIKey of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The InChIKey is NBYMVBSUEHVYJC-ZFZKIYQLSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-7-4-13-5-8(7)9(3-12-2)10(6)11/h3,6-8H,4-5H2,1-2H3/b9-3+/t6-,7-,8-/m1/s1.
What are the key properties of (3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.00, 1 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-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is sourced from PubChem (CID 10607503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).