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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Related Compounds

CID 129157015
CID 129157015
CID 88406033
CID 88406033
CID 88533571
CID 88533571
CID 89021976
CID 89021976
CID 123170513
CID 123170513
CID 123605434
CID 123605434
CID 141823067
CID 141823067
CID 144552285
CID 144552285
CID 145607888
CID 145607888
CID 148242647
CID 148242647
CID 149715601
CID 149715601
CID 154533883
CID 154533883

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).