6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde

C9H12O4 — CID 130035421

IUPAC6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde
SMILESCOC1CCC2C(C=O)C(=O)OC12
InChIInChI=1S/C9H12O4/c1-12-7-3-2-5-6(4-10)9(11)13-8(5)7/h4-8H,2-3H2,1H3
InChIKeyVJRXEANHRUBYHV-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.15
Rot. Bonds2

About 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde

6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde (PubChem CID 130035421) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde
PubChem CID130035421
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde
SMILESCOC1CCC2C(C=O)C(=O)OC12
InChIInChI=1S/C9H12O4/c1-12-7-3-2-5-6(4-10)9(11)13-8(5)7/h4-8H,2-3H2,1H3
InChIKeyVJRXEANHRUBYHV-UHFFFAOYSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 11147945
6-Methoxyhexahydrocyclopenta[b]furan-2-one
CID 556710
(3-methyl-2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) acetate
CID 118504350
(3,5-Dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate
CID 123444161
(3-Ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate
CID 123692778
(3,5-Dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate
CID 138600742
(3,5-Dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-ethyl-2,4-dimethylpentanoate
CID 145692533
(3,5-Dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-ethyl-2,4-dimethylpentanoate;propane
CID 145695067
(3,5-Dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate
CID 167261908
2-(6-Acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl)acetate
CID 169012992
(6R)-6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde
CID 130730238

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde?
The IUPAC name of 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde (CID 130035421) is 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde.
What is the SMILES notation for 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde?
The canonical SMILES for 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde is COC1CCC2C(C=O)C(=O)OC12.
What is the InChIKey of 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde?
The InChIKey is VJRXEANHRUBYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-7-3-2-5-6(4-10)9(11)13-8(5)7/h4-8H,2-3H2,1H3.
What are the key properties of 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde?
6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbaldehyde is sourced from PubChem (CID 130035421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).