2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde

C14H14O4 — CID 141415318

IUPAC2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde
SMILESCOc1cc2c(cc1OC)C1OC1(CC=O)C=C2
InChIInChI=1S/C14H14O4/c1-16-11-7-9-3-4-14(5-6-15)13(18-14)10(9)8-12(11)17-2/h3-4,6-8,13H,5H2,1-2H3
InChIKeyKOXYBDLSRYIAQX-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.13
Rot. Bonds4

About 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde

2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde (PubChem CID 141415318) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde
PubChem CID141415318
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde
SMILESCOc1cc2c(cc1OC)C1OC1(CC=O)C=C2
InChIInChI=1S/C14H14O4/c1-16-11-7-9-3-4-14(5-6-15)13(18-14)10(9)8-12(11)17-2/h3-4,6-8,13H,5H2,1-2H3
InChIKeyKOXYBDLSRYIAQX-UHFFFAOYSA-N
XLogP2.13
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde?
The IUPAC name of 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde (CID 141415318) is 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde.
What is the SMILES notation for 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde?
The canonical SMILES for 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde is COc1cc2c(cc1OC)C1OC1(CC=O)C=C2.
What is the InChIKey of 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde?
The InChIKey is KOXYBDLSRYIAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-16-11-7-9-3-4-14(5-6-15)13(18-14)10(9)8-12(11)17-2/h3-4,6-8,13H,5H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde?
2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde has a molecular weight of 246.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde is sourced from PubChem (CID 141415318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).