octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde

C25H26O — CID 87664559

IUPACoctacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1C(C2)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C25H26O/c26-10-11-1-2-12-7-16-17-8-20(23(16)15(12)5-11)25-19-9-18(24(17)25)21-13-3-4-14(6-13)22(19)21/h1-5,10,13-14,16-25H,6-9H2
InChIKeyUDKMUWTYDWFLAG-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.73
Rot. Bonds1

About octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde

octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde (PubChem CID 87664559) has the molecular formula C25H26O and a molecular weight of 342.48 g/mol. Its IUPAC name is octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde.

Molecular Properties

Compound Nameoctacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde
PubChem CID87664559
Molecular FormulaC25H26O
Molecular Weight342.48 g/mol
Exact Mass342.20
IUPAC Nameoctacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1C(C2)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C25H26O/c26-10-11-1-2-12-7-16-17-8-20(23(16)15(12)5-11)25-19-9-18(24(17)25)21-13-3-4-14(6-13)22(19)21/h1-5,10,13-14,16-25H,6-9H2
InChIKeyUDKMUWTYDWFLAG-UHFFFAOYSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde?
The IUPAC name of octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde (CID 87664559) is octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde.
What is the SMILES notation for octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde?
The canonical SMILES for octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde is O=Cc1ccc2c(c1)C1C(C2)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde?
The InChIKey is UDKMUWTYDWFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O/c26-10-11-1-2-12-7-16-17-8-20(23(16)15(12)5-11)25-19-9-18(24(17)25)21-13-3-4-14(6-13)22(19)21/h1-5,10,13-14,16-25H,6-9H2.
What are the key properties of octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde?
octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde has a molecular weight of 342.48 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-16-carbaldehyde is sourced from PubChem (CID 87664559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).