4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid

C21H20O3S — CID 67415507

IUPAC4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid
SMILESCc1sc(C(=O)C=Cc2ccc(C(=O)O)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C21H20O3S/c1-11-17-14(10-15-18(17)21(15,2)3)19(25-11)16(22)9-6-12-4-7-13(8-5-12)20(23)24/h4-9,15,18H,10H2,1-3H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyIBWPQPTUHUDYCD-CRAIPNDOSA-N
MW352.46 g/mol
LogP4.95
Rot. Bonds4

About 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid

4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid (PubChem CID 67415507) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid
PubChem CID67415507
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid
SMILESCc1sc(C(=O)C=Cc2ccc(C(=O)O)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C21H20O3S/c1-11-17-14(10-15-18(17)21(15,2)3)19(25-11)16(22)9-6-12-4-7-13(8-5-12)20(23)24/h4-9,15,18H,10H2,1-3H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyIBWPQPTUHUDYCD-CRAIPNDOSA-N
XLogP4.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid with MolForge

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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 59593506
3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 90997513
(E)-3-(3-ethyl-4-hydroxy-5-methylphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 59593555
(E)-3-(4-hydroxy-2-methoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 59593512
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one
CID 2856161
(2S,4R)-N-[[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11625468
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 4565332
N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide
CID 928887
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid (CID 67415507) is 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid is Cc1sc(C(=O)C=Cc2ccc(C(=O)O)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid?
The InChIKey is IBWPQPTUHUDYCD-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H20O3S/c1-11-17-14(10-15-18(17)21(15,2)3)19(25-11)16(22)9-6-12-4-7-13(8-5-12)20(23)24/h4-9,15,18H,10H2,1-3H3,(H,23,24)/t15-,18-/m1/s1.
What are the key properties of 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid?
4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid has a molecular weight of 352.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 67415507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).