2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid

C24H28O4S — CID 67415695

IUPAC2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)O
InChIInChI=1S/C24H28O4S/c1-12-8-15(9-13(2)22(12)28-11-19(26)27)6-7-18(25)23-16-10-17-21(24(17,4)5)20(16)14(3)29-23/h8-9,17,21H,6-7,10-11H2,1-5H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyMBRVQYJFGUVGKD-DYESRHJHSA-N
MW412.55 g/mol
LogP5.25
Rot. Bonds7

About 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid

2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid (PubChem CID 67415695) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid
PubChem CID67415695
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)O
InChIInChI=1S/C24H28O4S/c1-12-8-15(9-13(2)22(12)28-11-19(26)27)6-7-18(25)23-16-10-17-21(24(17,4)5)20(16)14(3)29-23/h8-9,17,21H,6-7,10-11H2,1-5H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyMBRVQYJFGUVGKD-DYESRHJHSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid (CID 67415695) is 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid is Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid?
The InChIKey is MBRVQYJFGUVGKD-DYESRHJHSA-N. The full InChI is InChI=1S/C24H28O4S/c1-12-8-15(9-13(2)22(12)28-11-19(26)27)6-7-18(25)23-16-10-17-21(24(17,4)5)20(16)14(3)29-23/h8-9,17,21H,6-7,10-11H2,1-5H3,(H,26,27)/t17-,21-/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid?
2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid has a molecular weight of 412.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid is sourced from PubChem (CID 67415695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).