diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate

C18H30O10S2 — CID 11858857

IUPACdiethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate
SMILESCCOC(=O)/C=C/CC[C@H](OS(C)(=O)=O)[C@H](CC/C=C/C(=O)OCC)OS(C)(=O)=O
InChIInChI=1S/C18H30O10S2/c1-5-25-17(19)13-9-7-11-15(27-29(3,21)22)16(28-30(4,23)24)12-8-10-14-18(20)26-6-2/h9-10,13-16H,5-8,11-12H2,1-4H3/b13-9+,14-10+/t15-,16-/m0/s1
InChIKeyMEQGUGYNSJLZOK-YIQDACCSSA-N
MW470.56 g/mol
LogP1.48
Rot. Bonds15

About diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate

diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate (PubChem CID 11858857) has the molecular formula C18H30O10S2 and a molecular weight of 470.56 g/mol. Its IUPAC name is diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate.

Molecular Properties

Compound Namediethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate
PubChem CID11858857
Molecular FormulaC18H30O10S2
Molecular Weight470.56 g/mol
Exact Mass470.13
IUPAC Namediethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate
SMILESCCOC(=O)/C=C/CC[C@H](OS(C)(=O)=O)[C@H](CC/C=C/C(=O)OCC)OS(C)(=O)=O
InChIInChI=1S/C18H30O10S2/c1-5-25-17(19)13-9-7-11-15(27-29(3,21)22)16(28-30(4,23)24)12-8-10-14-18(20)26-6-2/h9-10,13-16H,5-8,11-12H2,1-4H3/b13-9+,14-10+/t15-,16-/m0/s1
InChIKeyMEQGUGYNSJLZOK-YIQDACCSSA-N
XLogP1.48
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate with MolForge

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Related Compounds

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ethyl 13-methyltetradec-2-enoate
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ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate
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CID 10913939

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate?
The IUPAC name of diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate (CID 11858857) is diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate.
What is the SMILES notation for diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate?
The canonical SMILES for diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate is CCOC(=O)/C=C/CC[C@H](OS(C)(=O)=O)[C@H](CC/C=C/C(=O)OCC)OS(C)(=O)=O.
What is the InChIKey of diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate?
The InChIKey is MEQGUGYNSJLZOK-YIQDACCSSA-N. The full InChI is InChI=1S/C18H30O10S2/c1-5-25-17(19)13-9-7-11-15(27-29(3,21)22)16(28-30(4,23)24)12-8-10-14-18(20)26-6-2/h9-10,13-16H,5-8,11-12H2,1-4H3/b13-9+,14-10+/t15-,16-/m0/s1.
What are the key properties of diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate?
diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate has a molecular weight of 470.56 g/mol, XLogP of 1.48, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate is sourced from PubChem (CID 11858857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).