ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

C34H48O9S — CID 10349097

IUPACethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)COC(C)=O)[C@H]1C[C@@H](CC(=O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C34H48O9S/c1-8-40-32(37)34(7,20-19-25(2)15-11-9-12-16-26(3)23-41-27(4)35)31-22-29(42-33(5,6)43-31)21-28(36)24-44(38,39)30-17-13-10-14-18-30/h10-11,13-19,29,31H,8-9,12,20-24H2,1-7H3/b15-11+,25-19+,26-16+/t29-,31-,34+/m1/s1
InChIKeyAZQAUYYRRKICRL-LIBSCTFUSA-N
MW632.82 g/mol
LogP6.08
Rot. Bonds16

About ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10349097) has the molecular formula C34H48O9S and a molecular weight of 632.82 g/mol. Its IUPAC name is ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
PubChem CID10349097
Molecular FormulaC34H48O9S
Molecular Weight632.82 g/mol
Exact Mass632.30
IUPAC Nameethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)COC(C)=O)[C@H]1C[C@@H](CC(=O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C34H48O9S/c1-8-40-32(37)34(7,20-19-25(2)15-11-9-12-16-26(3)23-41-27(4)35)31-22-29(42-33(5,6)43-31)21-28(36)24-44(38,39)30-17-13-10-14-18-30/h10-11,13-19,29,31H,8-9,12,20-24H2,1-7H3/b15-11+,25-19+,26-16+/t29-,31-,34+/m1/s1
InChIKeyAZQAUYYRRKICRL-LIBSCTFUSA-N
XLogP6.08
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate with MolForge

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Related Compounds

(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
CID 13265407
[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 15614577
[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887138
[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(4-methyloxan-2-yl)oxy-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887490
ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate
CID 135000565
ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate
CID 10008266
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-bromo-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10032246
ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10055566
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10326088
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-iodo-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10327384
ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10327428

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The IUPAC name of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10349097) is ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.
What is the SMILES notation for ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The canonical SMILES for ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is CCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)COC(C)=O)[C@H]1C[C@@H](CC(=O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The InChIKey is AZQAUYYRRKICRL-LIBSCTFUSA-N. The full InChI is InChI=1S/C34H48O9S/c1-8-40-32(37)34(7,20-19-25(2)15-11-9-12-16-26(3)23-41-27(4)35)31-22-29(42-33(5,6)43-31)21-28(36)24-44(38,39)30-17-13-10-14-18-30/h10-11,13-19,29,31H,8-9,12,20-24H2,1-7H3/b15-11+,25-19+,26-16+/t29-,31-,34+/m1/s1.
What are the key properties of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 632.82 g/mol, XLogP of 6.08, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10349097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).