3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

C25H30O3S — CID 72793829

IUPAC3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC1CO1
InChIInChI=1S/C25H30O3S/c1-13-8-16(9-14(2)23(13)28-12-17-11-27-17)6-7-20(26)24-18-10-19-22(25(19,4)5)21(18)15(3)29-24/h8-9,17,19,22H,6-7,10-12H2,1-5H3/t17?,19-,22-/m1/s1
InChIKeyRIFHKPRBGSUYER-VUVKHWMNSA-N
MW410.58 g/mol
LogP5.56
Rot. Bonds7

About 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (PubChem CID 72793829) has the molecular formula C25H30O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
PubChem CID72793829
Molecular FormulaC25H30O3S
Molecular Weight410.58 g/mol
Exact Mass410.19
IUPAC Name3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC1CO1
InChIInChI=1S/C25H30O3S/c1-13-8-16(9-14(2)23(13)28-12-17-11-27-17)6-7-20(26)24-18-10-19-22(25(19,4)5)21(18)15(3)29-24/h8-9,17,19,22H,6-7,10-12H2,1-5H3/t17?,19-,22-/m1/s1
InChIKeyRIFHKPRBGSUYER-VUVKHWMNSA-N
XLogP5.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (CID 72793829) is 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC1CO1.
What is the InChIKey of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The InChIKey is RIFHKPRBGSUYER-VUVKHWMNSA-N. The full InChI is InChI=1S/C25H30O3S/c1-13-8-16(9-14(2)23(13)28-12-17-11-27-17)6-7-20(26)24-18-10-19-22(25(19,4)5)21(18)15(3)29-24/h8-9,17,19,22H,6-7,10-12H2,1-5H3/t17?,19-,22-/m1/s1.
What are the key properties of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one has a molecular weight of 410.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is sourced from PubChem (CID 72793829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).