2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C25H26O5S — CID 22829315

IUPAC2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@]1(C(=O)OCc1ccccc1)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O5S/c1-17-8-14-21(15-9-17)31(28)25(24(27)30-16-18-6-4-3-5-7-18)20-12-10-19(11-13-20)22(25)23(26)29-2/h3-10,12,14-15,19-20,22H,11,13,16H2,1-2H3/t19-,20+,22+,25-,31-/m1/s1
InChIKeyGHZUVYUQIXGSPH-GZYFCWDASA-N
MW438.55 g/mol
LogP3.97
Rot. Bonds6

About 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 22829315) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID22829315
Molecular FormulaC25H26O5S
Molecular Weight438.55 g/mol
Exact Mass438.15
IUPAC Name2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@]1(C(=O)OCc1ccccc1)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O5S/c1-17-8-14-21(15-9-17)31(28)25(24(27)30-16-18-6-4-3-5-7-18)20-12-10-19(11-13-20)22(25)23(26)29-2/h3-10,12,14-15,19-20,22H,11,13,16H2,1-2H3/t19-,20+,22+,25-,31-/m1/s1
InChIKeyGHZUVYUQIXGSPH-GZYFCWDASA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51346464
benzyl (1R,2S,4R)-2-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102518616
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 10499089
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 56693981
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 58741546

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 22829315) is 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@]1(C(=O)OCc1ccccc1)[S@](=O)c1ccc(C)cc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is GHZUVYUQIXGSPH-GZYFCWDASA-N. The full InChI is InChI=1S/C25H26O5S/c1-17-8-14-21(15-9-17)31(28)25(24(27)30-16-18-6-4-3-5-7-18)20-12-10-19(11-13-20)22(25)23(26)29-2/h3-10,12,14-15,19-20,22H,11,13,16H2,1-2H3/t19-,20+,22+,25-,31-/m1/s1.
What are the key properties of 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 438.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl (1R,2R,3S,4S)-2-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 22829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).