3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde

C21H22O3 — CID 89381812

IUPAC3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
SMILESO=Cc1cc2c(c(-c3c(O)ccc4c3CCCC4)c1O)CCCC2
InChIInChI=1S/C21H22O3/c22-12-15-11-14-6-2-4-8-17(14)20(21(15)24)19-16-7-3-1-5-13(16)9-10-18(19)23/h9-12,23-24H,1-8H2
InChIKeyOJKQMEQFWAWBQB-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.33
Rot. Bonds2

About 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde

3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde (PubChem CID 89381812) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
PubChem CID89381812
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
SMILESO=Cc1cc2c(c(-c3c(O)ccc4c3CCCC4)c1O)CCCC2
InChIInChI=1S/C21H22O3/c22-12-15-11-14-6-2-4-8-17(14)20(21(15)24)19-16-7-3-1-5-13(16)9-10-18(19)23/h9-12,23-24H,1-8H2
InChIKeyOJKQMEQFWAWBQB-UHFFFAOYSA-N
XLogP4.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
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-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde?
The IUPAC name of 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde (CID 89381812) is 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde?
The canonical SMILES for 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde is O=Cc1cc2c(c(-c3c(O)ccc4c3CCCC4)c1O)CCCC2.
What is the InChIKey of 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde?
The InChIKey is OJKQMEQFWAWBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c22-12-15-11-14-6-2-4-8-17(14)20(21(15)24)19-16-7-3-1-5-13(16)9-10-18(19)23/h9-12,23-24H,1-8H2.
What are the key properties of 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde?
3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde has a molecular weight of 322.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 89381812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).