4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde

C26H28O3 — CID 173255707

IUPAC4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde
SMILESCC#CC1(O)CCC2(CCOc3ccc(C=O)cc3)c3ccccc3CCC2C1
InChIInChI=1S/C26H28O3/c1-2-13-25(28)14-15-26(16-17-29-23-11-7-20(19-27)8-12-23)22(18-25)10-9-21-5-3-4-6-24(21)26/h3-8,11-12,19,22,28H,9-10,14-18H2,1H3
InChIKeyGKSSWHDSVWOEDI-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.71
Rot. Bonds5

About 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde

4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde (PubChem CID 173255707) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde
PubChem CID173255707
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde
SMILESCC#CC1(O)CCC2(CCOc3ccc(C=O)cc3)c3ccccc3CCC2C1
InChIInChI=1S/C26H28O3/c1-2-13-25(28)14-15-26(16-17-29-23-11-7-20(19-27)8-12-23)22(18-25)10-9-21-5-3-4-6-24(21)26/h3-8,11-12,19,22,28H,9-10,14-18H2,1H3
InChIKeyGKSSWHDSVWOEDI-UHFFFAOYSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde?
The IUPAC name of 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde (CID 173255707) is 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde is CC#CC1(O)CCC2(CCOc3ccc(C=O)cc3)c3ccccc3CCC2C1.
What is the InChIKey of 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde?
The InChIKey is GKSSWHDSVWOEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-2-13-25(28)14-15-26(16-17-29-23-11-7-20(19-27)8-12-23)22(18-25)10-9-21-5-3-4-6-24(21)26/h3-8,11-12,19,22,28H,9-10,14-18H2,1H3.
What are the key properties of 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde?
4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde has a molecular weight of 388.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 173255707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).