[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate

C20H20O2 — CID 163144385

IUPAC[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate
SMILESCCC(=O)OC[C@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C20H20O2/c1-2-19(21)22-12-13-11-18-14-7-3-5-9-16(14)20(13)17-10-6-4-8-15(17)18/h3-10,13,18,20H,2,11-12H2,1H3/t13-,18?,20?/m1/s1
InChIKeyKZDSCJBDOZSOOH-PDYKDVAVSA-N
MW292.38 g/mol
LogP4.24
Rot. Bonds3

About [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate

[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate (PubChem CID 163144385) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate.

Molecular Properties

Compound Name[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate
PubChem CID163144385
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate
SMILESCCC(=O)OC[C@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C20H20O2/c1-2-19(21)22-12-13-11-18-14-7-3-5-9-16(14)20(13)17-10-6-4-8-15(17)18/h3-10,13,18,20H,2,11-12H2,1H3/t13-,18?,20?/m1/s1
InChIKeyKZDSCJBDOZSOOH-PDYKDVAVSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate with MolForge

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Related Compounds

Methyl Dehydroabietate
CID 14697
Methyl abieta-8,11,13-trien-18-oate
CID 247581
Tetracyclo(6.6.2.0^(2,7).0^(9,14))hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 224849
trans-9,10-Dihydro-9,10-ethanoanthracene-11,12-dimethanol
CID 282176
9,10-Ethenoanthracene-11,12-dicarboxylic acid, 9,10-dihydro-, dimethyl ester
CID 230444
Diethyl 9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate
CID 275824
Diethyl 9,10-dihydro-9,10-ethanoanthracene-11,11-dicarboxylate
CID 3485889
Dimethyl tetracyclo[6.6.2.0(2,7).0(9,14)]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 345469
6-Acetoxymethylbenzo(a)pyrene
CID 39363
Anthracene-maleic anhydride diels-alder adduct
CID 138503
9,10-Dihydro-9,10-ethanoanthracene-11-carboxylic acid methyl ester
CID 275804
2-[(2R)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl acetate
CID 15601432

Frequently Asked Questions

What is the IUPAC name of [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate?
The IUPAC name of [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate (CID 163144385) is [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate.
What is the SMILES notation for [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate?
The canonical SMILES for [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate is CCC(=O)OC[C@H]1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate?
The InChIKey is KZDSCJBDOZSOOH-PDYKDVAVSA-N. The full InChI is InChI=1S/C20H20O2/c1-2-19(21)22-12-13-11-18-14-7-3-5-9-16(14)20(13)17-10-6-4-8-15(17)18/h3-10,13,18,20H,2,11-12H2,1H3/t13-,18?,20?/m1/s1.
What are the key properties of [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate?
[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate has a molecular weight of 292.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate is sourced from PubChem (CID 163144385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).