methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate

C16H12O5S — CID 11493406

IUPACmethyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)O[C@H]1CC(=O)S[C@@H]21
InChIInChI=1S/C16H12O5S/c1-20-16(19)11-12-14(21-9-6-10(17)22-15(9)12)8-5-3-2-4-7(8)13(11)18/h2-5,9,15,18H,6H2,1H3/t9-,15+/m0/s1
InChIKeyPNQJNJNIKYQMRD-BJOHPYRUSA-N
MW316.33 g/mol
LogP2.80
Rot. Bonds1

About methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate

methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate (PubChem CID 11493406) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
PubChem CID11493406
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Namemethyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)O[C@H]1CC(=O)S[C@@H]21
InChIInChI=1S/C16H12O5S/c1-20-16(19)11-12-14(21-9-6-10(17)22-15(9)12)8-5-3-2-4-7(8)13(11)18/h2-5,9,15,18H,6H2,1H3/t9-,15+/m0/s1
InChIKeyPNQJNJNIKYQMRD-BJOHPYRUSA-N
XLogP2.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
The IUPAC name of methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate (CID 11493406) is methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate.
What is the SMILES notation for methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
The canonical SMILES for methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate is COC(=O)c1c2c(c3ccccc3c1O)O[C@H]1CC(=O)S[C@@H]21.
What is the InChIKey of methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
The InChIKey is PNQJNJNIKYQMRD-BJOHPYRUSA-N. The full InChI is InChI=1S/C16H12O5S/c1-20-16(19)11-12-14(21-9-6-10(17)22-15(9)12)8-5-3-2-4-7(8)13(11)18/h2-5,9,15,18H,6H2,1H3/t9-,15+/m0/s1.
What are the key properties of methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate is sourced from PubChem (CID 11493406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).