(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

C21H22O3S — CID 59593512

IUPAC(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
SMILESCOc1cc(O)ccc1/C=C/C(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C21H22O3S/c1-11-18-14(10-15-19(18)21(15,2)3)20(25-11)16(23)8-6-12-5-7-13(22)9-17(12)24-4/h5-9,15,19,22H,10H2,1-4H3/b8-6+/t15-,19-/m1/s1
InChIKeyHDJMJZHNZDNVIU-ZUWQMALMSA-N
MW354.47 g/mol
LogP4.96
Rot. Bonds4

About (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

(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 (PubChem CID 59593512) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59593512
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Name(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
SMILESCOc1cc(O)ccc1/C=C/C(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C21H22O3S/c1-11-18-14(10-15-19(18)21(15,2)3)20(25-11)16(23)8-6-12-5-7-13(22)9-17(12)24-4/h5-9,15,19,22H,10H2,1-4H3/b8-6+/t15-,19-/m1/s1
InChIKeyHDJMJZHNZDNVIU-ZUWQMALMSA-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 (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 with MolForge

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Related Compounds

3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one
CID 67189208
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-[(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
(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)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-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 163084510
(E)-3-(2,4-dimethoxyphenyl)-1-[(2S,4R)-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 11874462
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 163192894
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)ccc1/C=C/C(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of (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?
The InChIKey is HDJMJZHNZDNVIU-ZUWQMALMSA-N. The full InChI is InChI=1S/C21H22O3S/c1-11-18-14(10-15-19(18)21(15,2)3)20(25-11)16(23)8-6-12-5-7-13(22)9-17(12)24-4/h5-9,15,19,22H,10H2,1-4H3/b8-6+/t15-,19-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 59593512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).