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

C32H45IO7S — CID 10327384

IUPACethyl (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
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CI)[C@H]1C[C@@H](CC(=O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C32H45IO7S/c1-7-38-30(35)32(6,19-18-24(2)14-10-8-11-15-25(3)22-33)29-21-27(39-31(4,5)40-29)20-26(34)23-41(36,37)28-16-12-9-13-17-28/h9-10,12-18,27,29H,7-8,11,19-23H2,1-6H3/b14-10+,24-18+,25-15+/t27-,29-,32+/m1/s1
InChIKeyKQQDPLWRBKJJJG-CTCAAXPVSA-N
MW700.68 g/mol
LogP6.95
Rot. Bonds15

About 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

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 (PubChem CID 10327384) has the molecular formula C32H45IO7S and a molecular weight of 700.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10327384
Molecular FormulaC32H45IO7S
Molecular Weight700.68 g/mol
Exact Mass700.19
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CI)[C@H]1C[C@@H](CC(=O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C32H45IO7S/c1-7-38-30(35)32(6,19-18-24(2)14-10-8-11-15-25(3)22-33)29-21-27(39-31(4,5)40-29)20-26(34)23-41(36,37)28-16-12-9-13-17-28/h9-10,12-18,27,29H,7-8,11,19-23H2,1-6H3/b14-10+,24-18+,25-15+/t27-,29-,32+/m1/s1
InChIKeyKQQDPLWRBKJJJG-CTCAAXPVSA-N
XLogP6.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.68
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate
CID 135000565
(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
CID 164675972
Tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate
CID 14852579
3-Hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,14-dienoic acid
CID 19794781
tert-butyl (2S)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-5-[(2S)-oxan-2-yl]oxyhexadecanoate
CID 53835441
tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate
CID 54057364
tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate
CID 54402686
(13Z,16Z)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
CID 67855695
(2S,13Z,16Z)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
CID 67855696
3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
CID 67855699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CI)[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)-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?
The InChIKey is KQQDPLWRBKJJJG-CTCAAXPVSA-N. The full InChI is InChI=1S/C32H45IO7S/c1-7-38-30(35)32(6,19-18-24(2)14-10-8-11-15-25(3)22-33)29-21-27(39-31(4,5)40-29)20-26(34)23-41(36,37)28-16-12-9-13-17-28/h9-10,12-18,27,29H,7-8,11,19-23H2,1-6H3/b14-10+,24-18+,25-15+/t27-,29-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 700.68 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10327384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).