ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate

C26H32O7S — CID 134844705

IUPACethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H32O7S/c1-4-31-24(27)16-15-21(19-34(28,29)22-13-9-6-10-14-22)25-23(32-26(2,3)33-25)18-30-17-20-11-7-5-8-12-20/h5-16,21,23,25H,4,17-19H2,1-3H3/b16-15+/t21-,23-,25-/m1/s1
InChIKeyKGHAGDMKGGHGNV-JCVXTPRRSA-N
MW488.60 g/mol
LogP3.93
Rot. Bonds11

About ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate

ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate (PubChem CID 134844705) has the molecular formula C26H32O7S and a molecular weight of 488.60 g/mol. Its IUPAC name is ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate
PubChem CID134844705
Molecular FormulaC26H32O7S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Nameethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H32O7S/c1-4-31-24(27)16-15-21(19-34(28,29)22-13-9-6-10-14-22)25-23(32-26(2,3)33-25)18-30-17-20-11-7-5-8-12-20/h5-16,21,23,25H,4,17-19H2,1-3H3/b16-15+/t21-,23-,25-/m1/s1
InChIKeyKGHAGDMKGGHGNV-JCVXTPRRSA-N
XLogP3.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
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
3-[3-(4-Methylsulfonylphenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72205801
3-[4-(4-Methylsulfonylphenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72206354
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
Benzyl 2-(benzenesulfonylmethyl)prop-2-enoate
CID 138971099
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
(E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one
CID 11272279
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
[(2R,3R)-3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 11733350
[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265386
(2R,3R)-2-(benzenesulfonyl)-3-(phenylmethoxymethyl)oxirane
CID 14385182

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate (CID 134844705) is ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate?
The InChIKey is KGHAGDMKGGHGNV-JCVXTPRRSA-N. The full InChI is InChI=1S/C26H32O7S/c1-4-31-24(27)16-15-21(19-34(28,29)22-13-9-6-10-14-22)25-23(32-26(2,3)33-25)18-30-17-20-11-7-5-8-12-20/h5-16,21,23,25H,4,17-19H2,1-3H3/b16-15+/t21-,23-,25-/m1/s1.
What are the key properties of ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate?
ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate has a molecular weight of 488.60 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate is sourced from PubChem (CID 134844705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).