1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate

C35H24O2S2 — CID 160955253

IUPAC1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc2cc3cc4c(cc3cc2c1)sc1c2cc3cc5ccccc5cc3cc2sc41
InChIInChI=1S/C35H24O2S2/c1-3-33(36)37-19(2)20-8-9-23-13-26-16-30-32(18-28(26)14-24(23)10-20)39-34-29-15-25-11-21-6-4-5-7-22(21)12-27(25)17-31(29)38-35(30)34/h4-19H,3H2,1-2H3
InChIKeyQPJHQDZJQFDODO-UHFFFAOYSA-N
MW540.71 g/mol
LogP10.90
Rot. Bonds3

About 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate

1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate (PubChem CID 160955253) has the molecular formula C35H24O2S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate.

Molecular Properties

Compound Name1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate
PubChem CID160955253
Molecular FormulaC35H24O2S2
Molecular Weight540.71 g/mol
Exact Mass540.12
IUPAC Name1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc2cc3cc4c(cc3cc2c1)sc1c2cc3cc5ccccc5cc3cc2sc41
InChIInChI=1S/C35H24O2S2/c1-3-33(36)37-19(2)20-8-9-23-13-26-16-30-32(18-28(26)14-24(23)10-20)39-34-29-15-25-11-21-6-4-5-7-22(21)12-27(25)17-31(29)38-35(30)34/h4-19H,3H2,1-2H3
InChIKeyQPJHQDZJQFDODO-UHFFFAOYSA-N
XLogP10.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate?
The IUPAC name of 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate (CID 160955253) is 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate.
What is the SMILES notation for 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate?
The canonical SMILES for 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate is CCC(=O)OC(C)c1ccc2cc3cc4c(cc3cc2c1)sc1c2cc3cc5ccccc5cc3cc2sc41.
What is the InChIKey of 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate?
The InChIKey is QPJHQDZJQFDODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24O2S2/c1-3-33(36)37-19(2)20-8-9-23-13-26-16-30-32(18-28(26)14-24(23)10-20)39-34-29-15-25-11-21-6-4-5-7-22(21)12-27(25)17-31(29)38-35(30)34/h4-19H,3H2,1-2H3.
What are the key properties of 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate?
1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate has a molecular weight of 540.71 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate is sourced from PubChem (CID 160955253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).