1-(4-hydroxy-3-methoxyphenyl)-3-[(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

C21H22O3S — CID 67416489

IUPAC1-(4-hydroxy-3-methoxyphenyl)-3-[(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
SMILESCOc1cc(C(=O)C=Cc2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1O
InChIInChI=1S/C21H22O3S/c1-11-19-13(10-14-20(19)21(14,2)3)18(25-11)8-7-15(22)12-5-6-16(23)17(9-12)24-4/h5-9,14,20,23H,10H2,1-4H3/t14-,20-/m1/s1
InChIKeyOEAPURQDDYPERY-JLTOFOAXSA-N
MW354.47 g/mol
LogP4.96
Rot. Bonds4

About 1-(4-hydroxy-3-methoxyphenyl)-3-[(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

1-(4-hydroxy-3-methoxyphenyl)-3-[(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 (PubChem CID 67416489) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-3-[(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.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-3-[(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
PubChem CID67416489
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-3-[(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
SMILESCOc1cc(C(=O)C=Cc2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1O
InChIInChI=1S/C21H22O3S/c1-11-19-13(10-14-20(19)21(14,2)3)18(25-11)8-7-15(22)12-5-6-16(23)17(9-12)24-4/h5-9,14,20,23H,10H2,1-4H3/t14-,20-/m1/s1
InChIKeyOEAPURQDDYPERY-JLTOFOAXSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-3-methoxyphenyl)-3-[(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 with MolForge

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Related Compounds

(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
(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566844
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
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
1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
(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-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
1-(4-hydroxy-3-methoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
CID 71947326
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 6266711

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-3-[(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?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-3-[(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 67416489) is 1-(4-hydroxy-3-methoxyphenyl)-3-[(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.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-3-[(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?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-3-[(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 is COc1cc(C(=O)C=Cc2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-3-[(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?
The InChIKey is OEAPURQDDYPERY-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H22O3S/c1-11-19-13(10-14-20(19)21(14,2)3)18(25-11)8-7-15(22)12-5-6-16(23)17(9-12)24-4/h5-9,14,20,23H,10H2,1-4H3/t14-,20-/m1/s1.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-3-[(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?
1-(4-hydroxy-3-methoxyphenyl)-3-[(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 has a molecular weight of 354.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-3-[(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 is sourced from PubChem (CID 67416489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).