methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate

C64H84O12S2 — CID 139039426

IUPACmethyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
SMILESCOC(=O)[C@](C)(C[C@H]1O[C@@H]([C@H](C)S(=O)(=O)c2ccccc2)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C)OCc1ccccc1.COC(=O)[C@](C)(C[C@H]1O[C@@H]([C@H](C)S(=O)(=O)c2ccccc2)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C)OCc1ccccc1
InChIInChI=1S/2C32H42O6S/c2*1-21(2)26-18-17-22(3)28-27(19-32(5,31(33)36-6)37-20-24-13-9-7-10-14-24)38-30(29(26)28)23(4)39(34,35)25-15-11-8-12-16-25/h2*7-17,21,23,26-30H,18-20H2,1-6H3/t2*23-,26+,27+,28+,29+,30-,32-/m00/s1
InChIKeyWUBWVPPKOAKQPU-RHSWKIMKSA-N
MW1109.50 g/mol
LogP12.02
Rot. Bonds20

About methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate

methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate (PubChem CID 139039426) has the molecular formula C64H84O12S2 and a molecular weight of 1109.50 g/mol. Its IUPAC name is methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
PubChem CID139039426
Molecular FormulaC64H84O12S2
Molecular Weight1109.50 g/mol
Exact Mass1108.54
IUPAC Namemethyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
SMILESCOC(=O)[C@](C)(C[C@H]1O[C@@H]([C@H](C)S(=O)(=O)c2ccccc2)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C)OCc1ccccc1.COC(=O)[C@](C)(C[C@H]1O[C@@H]([C@H](C)S(=O)(=O)c2ccccc2)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C)OCc1ccccc1
InChIInChI=1S/2C32H42O6S/c2*1-21(2)26-18-17-22(3)28-27(19-32(5,31(33)36-6)37-20-24-13-9-7-10-14-24)38-30(29(26)28)23(4)39(34,35)25-15-11-8-12-16-25/h2*7-17,21,23,26-30H,18-20H2,1-6H3/t2*23-,26+,27+,28+,29+,30-,32-/m00/s1
InChIKeyWUBWVPPKOAKQPU-RHSWKIMKSA-N
XLogP12.02
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.50
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate with MolForge

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Related Compounds

methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 16079527
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1R)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 139263613
methyl (3R,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
CID 57536896
methyl (3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
CID 71034078
methyl (3S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmethyl]oxane-2-carboxylate
CID 71034081
[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056813
[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056816
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 122514727
[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
CID 122545222
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 122546501
(S)-3-((2R,3R,4S,5S)-3-methoxy-5-(((2R,4R,6S)-4-(2-methoxyacetoxy)-4-methyl-3-methylene-6-(3-(pivaloyloxy)propyl)tetrahydro-2H-pyran-2-yl)methyl)-4-((phenyl sulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diyldibenzoate
CID 131749872
[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,3S,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-3-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 131974763

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate?
The IUPAC name of methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate (CID 139039426) is methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate?
The canonical SMILES for methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate is COC(=O)[C@](C)(C[C@H]1O[C@@H]([C@H](C)S(=O)(=O)c2ccccc2)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C)OCc1ccccc1.COC(=O)[C@](C)(C[C@H]1O[C@@H]([C@H](C)S(=O)(=O)c2ccccc2)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate?
The InChIKey is WUBWVPPKOAKQPU-RHSWKIMKSA-N. The full InChI is InChI=1S/2C32H42O6S/c2*1-21(2)26-18-17-22(3)28-27(19-32(5,31(33)36-6)37-20-24-13-9-7-10-14-24)38-30(29(26)28)23(4)39(34,35)25-15-11-8-12-16-25/h2*7-17,21,23,26-30H,18-20H2,1-6H3/t2*23-,26+,27+,28+,29+,30-,32-/m00/s1.
What are the key properties of methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate?
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate has a molecular weight of 1109.50 g/mol, XLogP of 12.02, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate is sourced from PubChem (CID 139039426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).