dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate

C26H24O4S — CID 11502918

IUPACdimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C[C@H]1[C@H]1C(Sc3ccc(C)cc3)=C(c3ccccc3)[C@H]12
InChIInChI=1S/C26H24O4S/c1-14-9-11-16(12-10-14)31-24-19(15-7-5-4-6-8-15)20-17-13-18(21(20)24)23(26(28)30-3)22(17)25(27)29-2/h4-12,17-18,20-21H,13H2,1-3H3/t17-,18+,20-,21-/m1/s1
InChIKeyLEYJKBFTUXYTCO-KOUHRCEDSA-N
MW432.54 g/mol
LogP5.04
Rot. Bonds5

About dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate

dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate (PubChem CID 11502918) has the molecular formula C26H24O4S and a molecular weight of 432.54 g/mol. Its IUPAC name is dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate
PubChem CID11502918
Molecular FormulaC26H24O4S
Molecular Weight432.54 g/mol
Exact Mass432.14
IUPAC Namedimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C[C@H]1[C@H]1C(Sc3ccc(C)cc3)=C(c3ccccc3)[C@H]12
InChIInChI=1S/C26H24O4S/c1-14-9-11-16(12-10-14)31-24-19(15-7-5-4-6-8-15)20-17-13-18(21(20)24)23(26(28)30-3)22(17)25(27)29-2/h4-12,17-18,20-21H,13H2,1-3H3/t17-,18+,20-,21-/m1/s1
InChIKeyLEYJKBFTUXYTCO-KOUHRCEDSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate
CID 72986579
Ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 73060224
dimethyl 4,6-diphenyl-4H-thiopyran-2,3-dicarboxylate
CID 13634798
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
CID 59738821
ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
CID 59903392
ethane;ethyl 3-phenylsulfanyl-1H-indene-2-carboxylate
CID 91245745
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] propanethioate
CID 123970367
ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] butanethioate
CID 143153537
ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
CID 144618521
ethane;S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
CID 144635012
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate;propane
CID 144635021
Bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 158661658

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate (CID 11502918) is dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C[C@H]1[C@H]1C(Sc3ccc(C)cc3)=C(c3ccccc3)[C@H]12.
What is the InChIKey of dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate?
The InChIKey is LEYJKBFTUXYTCO-KOUHRCEDSA-N. The full InChI is InChI=1S/C26H24O4S/c1-14-9-11-16(12-10-14)31-24-19(15-7-5-4-6-8-15)20-17-13-18(21(20)24)23(26(28)30-3)22(17)25(27)29-2/h4-12,17-18,20-21H,13H2,1-3H3/t17-,18+,20-,21-/m1/s1.
What are the key properties of dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate?
dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate has a molecular weight of 432.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5S,6R)-3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate is sourced from PubChem (CID 11502918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).