ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate

C23H28O7S — CID 134844651

IUPACethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)[C@H](O)COCc1ccccc1
InChIInChI=1S/C23H28O7S/c1-2-30-22(25)14-13-19(17-31(27,28)20-11-7-4-8-12-20)23(26)21(24)16-29-15-18-9-5-3-6-10-18/h3-14,19,21,23-24,26H,2,15-17H2,1H3/b14-13+/t19-,21-,23-/m1/s1
InChIKeyHSTFYBYHXSGNDP-IOTPXRDWSA-N
MW448.54 g/mol
LogP2.13
Rot. Bonds12

About ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate

ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate (PubChem CID 134844651) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate
PubChem CID134844651
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Nameethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)[C@H](O)COCc1ccccc1
InChIInChI=1S/C23H28O7S/c1-2-30-22(25)14-13-19(17-31(27,28)20-11-7-4-8-12-20)23(26)21(24)16-29-15-18-9-5-3-6-10-18/h3-14,19,21,23-24,26H,2,15-17H2,1H3/b14-13+/t19-,21-,23-/m1/s1
InChIKeyHSTFYBYHXSGNDP-IOTPXRDWSA-N
XLogP2.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxydodecan-3-ol
CID 135062260
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
CID 135062265
1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate
CID 11142885
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
Benzyl 2-(benzenesulfonylmethyl)prop-2-enoate
CID 138971099
(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-3-phenylmethoxypropan-2-ol
CID 102152115

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate?
The IUPAC name of ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate (CID 134844651) is ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate?
The canonical SMILES for ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate is CCOC(=O)/C=C/[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)[C@H](O)COCc1ccccc1.
What is the InChIKey of ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate?
The InChIKey is HSTFYBYHXSGNDP-IOTPXRDWSA-N. The full InChI is InChI=1S/C23H28O7S/c1-2-30-22(25)14-13-19(17-31(27,28)20-11-7-4-8-12-20)23(26)21(24)16-29-15-18-9-5-3-6-10-18/h3-14,19,21,23-24,26H,2,15-17H2,1H3/b14-13+/t19-,21-,23-/m1/s1.
What are the key properties of ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate?
ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate has a molecular weight of 448.54 g/mol, XLogP of 2.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 134844651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).