ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate

C20H26O8S — CID 102363055

IUPACethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)[C@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC[C@H]1O[C@@H]2OC
InChIInChI=1S/C20H26O8S/c1-5-26-19(22)15(12(3)21)16-14-10-27-17(20(25-4)28-14)18(16)29(23,24)13-8-6-11(2)7-9-13/h6-9,14-18,20H,5,10H2,1-4H3/t14-,15?,16+,17+,18+,20+/m1/s1
InChIKeyKXCWOGJYYWGDMA-IAZCVYCWSA-N
MW426.49 g/mol
LogP1.29
Rot. Bonds7

About ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate

ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate (PubChem CID 102363055) has the molecular formula C20H26O8S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate
PubChem CID102363055
Molecular FormulaC20H26O8S
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Nameethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)[C@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC[C@H]1O[C@@H]2OC
InChIInChI=1S/C20H26O8S/c1-5-26-19(22)15(12(3)21)16-14-10-27-17(20(25-4)28-14)18(16)29(23,24)13-8-6-11(2)7-9-13/h6-9,14-18,20H,5,10H2,1-4H3/t14-,15?,16+,17+,18+,20+/m1/s1
InChIKeyKXCWOGJYYWGDMA-IAZCVYCWSA-N
XLogP1.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate (CID 102363055) is ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)[C@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC[C@H]1O[C@@H]2OC.
What is the InChIKey of ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate?
The InChIKey is KXCWOGJYYWGDMA-IAZCVYCWSA-N. The full InChI is InChI=1S/C20H26O8S/c1-5-26-19(22)15(12(3)21)16-14-10-27-17(20(25-4)28-14)18(16)29(23,24)13-8-6-11(2)7-9-13/h6-9,14-18,20H,5,10H2,1-4H3/t14-,15?,16+,17+,18+,20+/m1/s1.
What are the key properties of ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate?
ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate has a molecular weight of 426.49 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate is sourced from PubChem (CID 102363055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).