heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde

C22H22O — CID 87664579

IUPACheptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde
SMILESO=Cc1cccc2c1C1CC2C2C3CC(C4C5C=CC(C5)C34)C12
InChIInChI=1S/C22H22O/c23-9-12-2-1-3-13-14-7-15(18(12)13)22-17-8-16(21(14)22)19-10-4-5-11(6-10)20(17)19/h1-5,9-11,14-17,19-22H,6-8H2
InChIKeyIMZGQRBVHGSUPG-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-6,13,15,17-tetraene-14-carbaldehyde

heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde (PubChem CID 87664579) 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-6,13,15,17-tetraene-14-carbaldehyde.

Molecular Properties

Compound Nameheptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde
PubChem CID87664579
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-6,13,15,17-tetraene-14-carbaldehyde
SMILESO=Cc1cccc2c1C1CC2C2C3CC(C4C5C=CC(C5)C34)C12
InChIInChI=1S/C22H22O/c23-9-12-2-1-3-13-14-7-15(18(12)13)22-17-8-16(21(14)22)19-10-4-5-11(6-10)20(17)19/h1-5,9-11,14-17,19-22H,6-8H2
InChIKeyIMZGQRBVHGSUPG-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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Related Compounds

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
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
5,6-dimethylpentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene;yttrium
CID 161316254
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene
CID 14458344
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
2-cyclopropyl-3-hydroxybenzaldehyde
CID 88956363
(1R,2S,3R,10R,11R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-diol
CID 100934391
1H-cyclopenta[b]naphthalene-6-carbaldehyde;hexacyclo[9.6.1.113,16.02,10.03,8.012,17]nonadeca-3(8),4,6,14-tetraene-4-carbaldehyde;hexacyclo[9.6.1.113,16.02,10.03,8.012,17]nonadeca-3(8),4,6,14-tetraene-5-carbaldehyde;17-methoxyoctacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene;18-methoxyoctacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene;octacyclo[10.9.1.13,10.15,8.02,11.04,9.013,21.014,19]tetracosa-6,14(19),15,17-tetraene-15-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
CID 161356152
hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol
CID 139797029
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524
3,10-dimethylheptacyclo[10.10.1.15,8.02,11.04,9.013,22.015,20]tetracosa-6,13(22),14,16,18,20-hexaene-17-carbaldehyde
CID 87721615
3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal
CID 59748033

Frequently Asked Questions

What is the IUPAC name of heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde?
The IUPAC name of heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde (CID 87664579) is heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde.
What is the SMILES notation for heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde?
The canonical SMILES for heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde is O=Cc1cccc2c1C1CC2C2C3CC(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-6,13,15,17-tetraene-14-carbaldehyde?
The InChIKey is IMZGQRBVHGSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c23-9-12-2-1-3-13-14-7-15(18(12)13)22-17-8-16(21(14)22)19-10-4-5-11(6-10)20(17)19/h1-5,9-11,14-17,19-22H,6-8H2.
What are the key properties of heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-carbaldehyde?
heptacyclo[10.6.1.13,10.15,8.02,11.04,9.013,18]henicosa-6,13,15,17-tetraene-14-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-6,13,15,17-tetraene-14-carbaldehyde is sourced from PubChem (CID 87664579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).