(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

C23H26O2S — CID 59593555

IUPAC(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
SMILESCCc1cc(/C=C/C(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1O
InChIInChI=1S/C23H26O2S/c1-6-15-10-14(9-12(2)21(15)25)7-8-18(24)22-16-11-17-20(23(17,4)5)19(16)13(3)26-22/h7-10,17,20,25H,6,11H2,1-5H3/b8-7+/t17-,20-/m1/s1
InChIKeyWSIBGJUMVXDPRA-JCTQASJRSA-N
MW366.53 g/mol
LogP5.82
Rot. Bonds4

About (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

(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 (PubChem CID 59593555) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59593555
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name(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
SMILESCCc1cc(/C=C/C(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1O
InChIInChI=1S/C23H26O2S/c1-6-15-10-14(9-12(2)21(15)25)7-8-18(24)22-16-11-17-20(23(17,4)5)19(16)13(3)26-22/h7-10,17,20,25H,6,11H2,1-5H3/b8-7+/t17-,20-/m1/s1
InChIKeyWSIBGJUMVXDPRA-JCTQASJRSA-N
XLogP5.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(/C=C/C(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1O.
What is the InChIKey of (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?
The InChIKey is WSIBGJUMVXDPRA-JCTQASJRSA-N. The full InChI is InChI=1S/C23H26O2S/c1-6-15-10-14(9-12(2)21(15)25)7-8-18(24)22-16-11-17-20(23(17,4)5)19(16)13(3)26-22/h7-10,17,20,25H,6,11H2,1-5H3/b8-7+/t17-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.53 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59593555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).