(6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one

C33H32O2S — CID 16725317

IUPAC(6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one
SMILESCSc1ccc([C@H]2OC[C@]3(C)C(C#Cc4ccccc4)=CCC3C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H32O2S/c1-33-21-35-32(23-9-15-27(36-2)16-10-23)31-28-18-14-26(34)20-24(28)11-17-29(31)30(33)19-13-25(33)12-8-22-6-4-3-5-7-22/h3-7,9-10,13,15-16,20,29-30,32H,11,14,17-19,21H2,1-2H3/t29?,30?,32-,33-/m1/s1
InChIKeyZSGOHYWSTLMLIJ-NBMCIRCJSA-N
MW492.68 g/mol
LogP7.48
Rot. Bonds2

About (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one

(6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one (PubChem CID 16725317) has the molecular formula C33H32O2S and a molecular weight of 492.68 g/mol. Its IUPAC name is (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one.

Molecular Properties

Compound Name(6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one
PubChem CID16725317
Molecular FormulaC33H32O2S
Molecular Weight492.68 g/mol
Exact Mass492.21
IUPAC Name(6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one
SMILESCSc1ccc([C@H]2OC[C@]3(C)C(C#Cc4ccccc4)=CCC3C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H32O2S/c1-33-21-35-32(23-9-15-27(36-2)16-10-23)31-28-18-14-26(34)20-24(28)11-17-29(31)30(33)19-13-25(33)12-8-22-6-4-3-5-7-22/h3-7,9-10,13,15-16,20,29-30,32H,11,14,17-19,21H2,1-2H3/t29?,30?,32-,33-/m1/s1
InChIKeyZSGOHYWSTLMLIJ-NBMCIRCJSA-N
XLogP7.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one?
The IUPAC name of (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one (CID 16725317) is (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one.
What is the SMILES notation for (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one?
The canonical SMILES for (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one is CSc1ccc([C@H]2OC[C@]3(C)C(C#Cc4ccccc4)=CCC3C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one?
The InChIKey is ZSGOHYWSTLMLIJ-NBMCIRCJSA-N. The full InChI is InChI=1S/C33H32O2S/c1-33-21-35-32(23-9-15-27(36-2)16-10-23)31-28-18-14-26(34)20-24(28)11-17-29(31)30(33)19-13-25(33)12-8-22-6-4-3-5-7-22/h3-7,9-10,13,15-16,20,29-30,32H,11,14,17-19,21H2,1-2H3/t29?,30?,32-,33-/m1/s1.
What are the key properties of (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one?
(6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one has a molecular weight of 492.68 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-methyl-9-(4-methylsulfanylphenyl)-5-(2-phenylethynyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one is sourced from PubChem (CID 16725317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).