ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate

C19H14O4S — CID 68892516

IUPACethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1cc(O)ccc1Oc1ccccc1-2
InChIInChI=1S/C19H14O4S/c1-2-22-19(21)17-10-13-12-5-3-4-6-15(12)23-16-8-7-11(20)9-14(16)18(13)24-17/h3-10,20H,2H2,1H3
InChIKeyBHGGZXZKFFOEDE-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.07
Rot. Bonds2

About ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate

ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate (PubChem CID 68892516) has the molecular formula C19H14O4S and a molecular weight of 338.38 g/mol. Its IUPAC name is ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate
PubChem CID68892516
Molecular FormulaC19H14O4S
Molecular Weight338.38 g/mol
Exact Mass338.06
IUPAC Nameethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1cc(O)ccc1Oc1ccccc1-2
InChIInChI=1S/C19H14O4S/c1-2-22-19(21)17-10-13-12-5-3-4-6-15(12)23-16-8-7-11(20)9-14(16)18(13)24-17/h3-10,20H,2H2,1H3
InChIKeyBHGGZXZKFFOEDE-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate?
The IUPAC name of ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate (CID 68892516) is ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate.
What is the SMILES notation for ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate?
The canonical SMILES for ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate is CCOC(=O)c1cc2c(s1)-c1cc(O)ccc1Oc1ccccc1-2.
What is the InChIKey of ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate?
The InChIKey is BHGGZXZKFFOEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4S/c1-2-22-19(21)17-10-13-12-5-3-4-6-15(12)23-16-8-7-11(20)9-14(16)18(13)24-17/h3-10,20H,2H2,1H3.
What are the key properties of ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate?
ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate is sourced from PubChem (CID 68892516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).