(3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde

C8H6O4 — CID 102399160

IUPAC(3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde
SMILESO=CC1=CC[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C8H6O4/c9-3-4-1-2-5-6(4)8(11)12-7(5)10/h1,3,5-6H,2H2/t5-,6+/m0/s1
InChIKeyLAUIVKIBSMNSPI-NTSWFWBYSA-N
MW166.13 g/mol
LogP-0.17
Rot. Bonds1

About (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde

(3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde (PubChem CID 102399160) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde
PubChem CID102399160
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name(3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde
SMILESO=CC1=CC[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C8H6O4/c9-3-4-1-2-5-6(4)8(11)12-7(5)10/h1,3,5-6H,2H2/t5-,6+/m0/s1
InChIKeyLAUIVKIBSMNSPI-NTSWFWBYSA-N
XLogP-0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.17
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'}

Analyze (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde with MolForge

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Related Compounds

(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione
CID 134924123
(3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde
CID 92977357
5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 556585
6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
CID 130427167
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
CID 175974408
CID 175974408
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116545
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
(3aS,6aR,9aR,9bS)-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 15765000
3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 162897952

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde?
The IUPAC name of (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde (CID 102399160) is (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde.
What is the SMILES notation for (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde?
The canonical SMILES for (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde is O=CC1=CC[C@@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde?
The InChIKey is LAUIVKIBSMNSPI-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H6O4/c9-3-4-1-2-5-6(4)8(11)12-7(5)10/h1,3,5-6H,2H2/t5-,6+/m0/s1.
What are the key properties of (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde?
(3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde has a molecular weight of 166.13 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]furan-4-carbaldehyde is sourced from PubChem (CID 102399160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).