3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde

C17H16O3 — CID 89364014

IUPAC3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde
SMILESCOC1=C(OC)C2=c3ccccc3=CCC2C(C=O)=C1
InChIInChI=1S/C17H16O3/c1-19-15-9-12(10-18)14-8-7-11-5-3-4-6-13(11)16(14)17(15)20-2/h3-7,9-10,14H,8H2,1-2H3
InChIKeyDXOHKYMBTLOLMK-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.28
Rot. Bonds3

About 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde

3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde (PubChem CID 89364014) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde
PubChem CID89364014
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde
SMILESCOC1=C(OC)C2=c3ccccc3=CCC2C(C=O)=C1
InChIInChI=1S/C17H16O3/c1-19-15-9-12(10-18)14-8-7-11-5-3-4-6-13(11)16(14)17(15)20-2/h3-7,9-10,14H,8H2,1-2H3
InChIKeyDXOHKYMBTLOLMK-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.28
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 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde?
The IUPAC name of 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde (CID 89364014) is 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde.
What is the SMILES notation for 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde?
The canonical SMILES for 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde is COC1=C(OC)C2=c3ccccc3=CCC2C(C=O)=C1.
What is the InChIKey of 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde?
The InChIKey is DXOHKYMBTLOLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-19-15-9-12(10-18)14-8-7-11-5-3-4-6-13(11)16(14)17(15)20-2/h3-7,9-10,14H,8H2,1-2H3.
What are the key properties of 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde?
3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde has a molecular weight of 268.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde is sourced from PubChem (CID 89364014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).