heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde

C22H22O — CID 87665257

IUPACheptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1CC2C2C3CC(C4C5C=CC(C5)C34)C12
InChIInChI=1S/C22H22O/c23-9-10-1-4-13-14(5-10)16-7-15(13)21-17-8-18(22(16)21)20-12-3-2-11(6-12)19(17)20/h1-5,9,11-12,15-22H,6-8H2
InChIKeyHKFVUJKXSMHMHS-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.40
Rot. Bonds1

About heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde

heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde (PubChem CID 87665257) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde.

Molecular Properties

Compound Nameheptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde
PubChem CID87665257
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Nameheptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1CC2C2C3CC(C4C5C=CC(C5)C34)C12
InChIInChI=1S/C22H22O/c23-9-10-1-4-13-14(5-10)16-7-15(13)21-17-8-18(22(16)21)20-12-3-2-11(6-12)19(17)20/h1-5,9,11-12,15-22H,6-8H2
InChIKeyHKFVUJKXSMHMHS-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.40
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 heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde?
The IUPAC name of heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde (CID 87665257) is heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde.
What is the SMILES notation for heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde?
The canonical SMILES for heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde is O=Cc1ccc2c(c1)C1CC2C2C3CC(C4C5C=CC(C5)C34)C12.
What is the InChIKey of heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde?
The InChIKey is HKFVUJKXSMHMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c23-9-10-1-4-13-14(5-10)16-7-15(13)21-17-8-18(22(16)21)20-12-3-2-11(6-12)19(17)20/h1-5,9,11-12,15-22H,6-8H2.
What are the key properties of heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde?
heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde has a molecular weight of 302.42 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13(18),14,16-tetraene-15-carbaldehyde is sourced from PubChem (CID 87665257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).