(3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde

C8H8O3 — CID 92977357

IUPAC(3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=CC1=CC[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C8H8O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h1,4,6-7H,2-3H2/t6-,7+/m0/s1
InChIKeyKKDLVAHDPCDAHL-NKWVEPMBSA-N
MW152.15 g/mol
LogP0.45
Rot. Bonds1

About (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde

(3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde (PubChem CID 92977357) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde
PubChem CID92977357
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=CC1=CC[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C8H8O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h1,4,6-7H,2-3H2/t6-,7+/m0/s1
InChIKeyKKDLVAHDPCDAHL-NKWVEPMBSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde (CID 92977357) is (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde is O=CC1=CC[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde?
The InChIKey is KKDLVAHDPCDAHL-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H8O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h1,4,6-7H,2-3H2/t6-,7+/m0/s1.
What are the key properties of (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde?
(3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde has a molecular weight of 152.15 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 92977357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).