(Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal

C14H16O3 — CID 138606617

IUPAC(Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal
SMILESO=C/C=C\C[C@@H]1C[C@@H]2C(=O)C=CC[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C14H16O3/c15-7-2-1-4-9-8-11-10(14-13(9)17-14)5-3-6-12(11)16/h1-3,6-7,9-11,13-14H,4-5,8H2/b2-1-/t9-,10-,11+,13-,14+/m1/s1
InChIKeySCRAEPQZRDLYLG-RTJQNLARSA-N
MW232.28 g/mol
LogP1.68
Rot. Bonds3

About (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal

(Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal (PubChem CID 138606617) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal.

Molecular Properties

Compound Name(Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal
PubChem CID138606617
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal
SMILESO=C/C=C\C[C@@H]1C[C@@H]2C(=O)C=CC[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C14H16O3/c15-7-2-1-4-9-8-11-10(14-13(9)17-14)5-3-6-12(11)16/h1-3,6-7,9-11,13-14H,4-5,8H2/b2-1-/t9-,10-,11+,13-,14+/m1/s1
InChIKeySCRAEPQZRDLYLG-RTJQNLARSA-N
XLogP1.68
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal?
The IUPAC name of (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal (CID 138606617) is (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal.
What is the SMILES notation for (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal?
The canonical SMILES for (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal is O=C/C=C\C[C@@H]1C[C@@H]2C(=O)C=CC[C@H]2[C@@H]2O[C@H]12.
What is the InChIKey of (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal?
The InChIKey is SCRAEPQZRDLYLG-RTJQNLARSA-N. The full InChI is InChI=1S/C14H16O3/c15-7-2-1-4-9-8-11-10(14-13(9)17-14)5-3-6-12(11)16/h1-3,6-7,9-11,13-14H,4-5,8H2/b2-1-/t9-,10-,11+,13-,14+/m1/s1.
What are the key properties of (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal?
(Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal has a molecular weight of 232.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1aR,2R,3aS,7aR,7bS)-4-oxo-2,3,3a,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-2-yl]but-2-enal is sourced from PubChem (CID 138606617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).