(11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione

C22H22O2 — CID 10925196

IUPAC(11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione
SMILESCC1=C[C@@H]2CC[C@H]3C=C(C)CC4(C1)C(=O)c1ccccc1C(=O)C234
InChIInChI=1S/C22H22O2/c1-13-9-15-7-8-16-10-14(2)12-21(11-13)19(23)17-5-3-4-6-18(17)20(24)22(15,16)21/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16-,21?,22?/m0/s1
InChIKeyJAKFPBUMESVYPM-TUKZGULFSA-N
MW318.42 g/mol
LogP4.76
Rot. Bonds

About (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione

(11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione (PubChem CID 10925196) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione.

Molecular Properties

Compound Name(11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione
PubChem CID10925196
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione
SMILESCC1=C[C@@H]2CC[C@H]3C=C(C)CC4(C1)C(=O)c1ccccc1C(=O)C234
InChIInChI=1S/C22H22O2/c1-13-9-15-7-8-16-10-14(2)12-21(11-13)19(23)17-5-3-4-6-18(17)20(24)22(15,16)21/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16-,21?,22?/m0/s1
InChIKeyJAKFPBUMESVYPM-TUKZGULFSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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3'-methoxy-3'-methylspiro[1,3-dihydroindene-2,2'-indene]-1'-one
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(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
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Frequently Asked Questions

What is the IUPAC name of (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione?
The IUPAC name of (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione (CID 10925196) is (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione.
What is the SMILES notation for (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione?
The canonical SMILES for (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione is CC1=C[C@@H]2CC[C@H]3C=C(C)CC4(C1)C(=O)c1ccccc1C(=O)C234.
What is the InChIKey of (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione?
The InChIKey is JAKFPBUMESVYPM-TUKZGULFSA-N. The full InChI is InChI=1S/C22H22O2/c1-13-9-15-7-8-16-10-14(2)12-21(11-13)19(23)17-5-3-4-6-18(17)20(24)22(15,16)21/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16-,21?,22?/m0/s1.
What are the key properties of (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione?
(11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione has a molecular weight of 318.42 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-16,19-dimethylpentacyclo[9.6.3.01,10.03,8.010,14]icosa-3,5,7,15,19-pentaene-2,9-dione is sourced from PubChem (CID 10925196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).