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

C32H42O6S — CID 139263613

IUPACmethyl (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
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
InChIInChI=1S/C32H42O6S/c1-21(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/h7-17,21,23,26-30H,18-20H2,1-6H3/t23-,26-,27-,28-,29-,30+,32+/m1/s1
InChIKeyBQFWNGKQIJTURC-PSTXVEFSSA-N
MW554.75 g/mol
LogP6.01
Rot. Bonds10

About 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

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 (PubChem CID 139263613) has the molecular formula C32H42O6S and a molecular weight of 554.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID139263613
Molecular FormulaC32H42O6S
Molecular Weight554.75 g/mol
Exact Mass554.27
IUPAC Namemethyl (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
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
InChIInChI=1S/C32H42O6S/c1-21(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/h7-17,21,23,26-30H,18-20H2,1-6H3/t23-,26-,27-,28-,29-,30+,32+/m1/s1
InChIKeyBQFWNGKQIJTURC-PSTXVEFSSA-N
XLogP6.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
4-(Benzenesulfonyl)-5-phenyloxolan-2-one
CID 13865192
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
[(1S,2S,3R,4S)-3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 60203746
(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
CID 122363978
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one
CID 122380835
tert-butyl (4R,5R,6S,7S,10S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate
CID 134877868
ethyl (2S,4R,6R)-4-hydroxy-4-phenyl-6-thiophen-2-yloxane-2-carboxylate
CID 134947409
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
(r)-5Phenyl-5-(tosylmethyl)dihydrofuran-2(3h)-one
CID 176490204
[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23242177
[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23242178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is BQFWNGKQIJTURC-PSTXVEFSSA-N. The full InChI is InChI=1S/C32H42O6S/c1-21(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/h7-17,21,23,26-30H,18-20H2,1-6H3/t23-,26-,27-,28-,29-,30+,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.75 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).