5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde

C21H14O2 — CID 134942615

IUPAC5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde
SMILESO=Cc1cc2c(cc1O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H14O2/c22-11-12-9-17-18(10-19(12)23)21-15-7-3-1-5-13(15)20(17)14-6-2-4-8-16(14)21/h1-11,20-21,23H
InChIKeyOYLNFPOHXAXPSH-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.19
Rot. Bonds1

About 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde

5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde (PubChem CID 134942615) has the molecular formula C21H14O2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde.

Molecular Properties

Compound Name5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde
PubChem CID134942615
Molecular FormulaC21H14O2
Molecular Weight298.34 g/mol
Exact Mass298.10
IUPAC Name5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde
SMILESO=Cc1cc2c(cc1O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H14O2/c22-11-12-9-17-18(10-19(12)23)21-15-7-3-1-5-13(15)20(17)14-6-2-4-8-16(14)21/h1-11,20-21,23H
InChIKeyOYLNFPOHXAXPSH-UHFFFAOYSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde?
The IUPAC name of 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde (CID 134942615) is 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde.
What is the SMILES notation for 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde?
The canonical SMILES for 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde is O=Cc1cc2c(cc1O)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde?
The InChIKey is OYLNFPOHXAXPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2/c22-11-12-9-17-18(10-19(12)23)21-15-7-3-1-5-13(15)20(17)14-6-2-4-8-16(14)21/h1-11,20-21,23H.
What are the key properties of 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde?
5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde has a molecular weight of 298.34 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde is sourced from PubChem (CID 134942615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).