(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde

C17H12O — CID 98163241

IUPAC(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
SMILESO=CC12c3ccccc3[C@@H]3C1[C@H]3c1ccccc12
InChIInChI=1S/C17H12O/c18-9-17-12-7-3-1-5-10(12)14-15(16(14)17)11-6-2-4-8-13(11)17/h1-9,14-16H/t14-,15-,16?,17?/m0/s1
InChIKeyMAIJIHLVZUMKDO-JUVOFCAFSA-N
MW232.28 g/mol
LogP3.00
Rot. Bonds1

About (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde

(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde (PubChem CID 98163241) has the molecular formula C17H12O and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde.

Molecular Properties

Compound Name(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
PubChem CID98163241
Molecular FormulaC17H12O
Molecular Weight232.28 g/mol
Exact Mass232.09
IUPAC Name(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
SMILESO=CC12c3ccccc3[C@@H]3C1[C@H]3c1ccccc12
InChIInChI=1S/C17H12O/c18-9-17-12-7-3-1-5-10(12)14-15(16(14)17)11-6-2-4-8-13(11)17/h1-9,14-16H/t14-,15-,16?,17?/m0/s1
InChIKeyMAIJIHLVZUMKDO-JUVOFCAFSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
CID 90482137
(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 40553231
(2R,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carboxamide
CID 98156633
9-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenylmethanamine
CID 90482134
16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 3304262
(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde
CID 15448002
spiro[9H-anthracene-10,9'-fluorene]-9-carbaldehyde
CID 175453260
(10S)-10-phenyltetracyclo[7.2.1.02,11.03,8]dodeca-3,5,7-triene-2-carbaldehyde
CID 135061566
(15S,19R)-17-(3,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 1286917
17-(2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 3127136
(15R,19R)-17-(4-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 1116853
(1S,2R,10S,17S)-pentacyclo[8.7.0.02,17.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaen-10-ol
CID 98554614

Frequently Asked Questions

What is the IUPAC name of (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
The IUPAC name of (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde (CID 98163241) is (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde.
What is the SMILES notation for (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
The canonical SMILES for (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde is O=CC12c3ccccc3[C@@H]3C1[C@H]3c1ccccc12.
What is the InChIKey of (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
The InChIKey is MAIJIHLVZUMKDO-JUVOFCAFSA-N. The full InChI is InChI=1S/C17H12O/c18-9-17-12-7-3-1-5-10(12)14-15(16(14)17)11-6-2-4-8-13(11)17/h1-9,14-16H/t14-,15-,16?,17?/m0/s1.
What are the key properties of (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde is sourced from PubChem (CID 98163241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).