dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

C16H18O8 — CID 11823946

IUPACdimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C16H18O8/c1-7(17)23-13-9-5-6-10(14(13)24-8(2)18)12(16(20)22-4)11(9)15(19)21-3/h5-6,9-10,13-14H,1-4H3/t9-,10+,13-,14-/m0/s1
InChIKeyGQTONRJOJIGHNS-DJBIQUGXSA-N
MW338.31 g/mol
LogP0.31
Rot. Bonds4

About dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (PubChem CID 11823946) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
PubChem CID11823946
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Namedimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C16H18O8/c1-7(17)23-13-9-5-6-10(14(13)24-8(2)18)12(16(20)22-4)11(9)15(19)21-3/h5-6,9-10,13-14H,1-4H3/t9-,10+,13-,14-/m0/s1
InChIKeyGQTONRJOJIGHNS-DJBIQUGXSA-N
XLogP0.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
CID 98398605
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate
CID 3471455
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
CID 2818395
[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
methyl 2-(4-acetyloxycyclopent-2-en-1-yl)acetate
CID 538040
dimethyl 3-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 101441624
dimethyl (1R,8S,11R,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-3,6,9,12-tetraene-3,4-dicarboxylate
CID 117069482
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (CID 11823946) is dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O.
What is the InChIKey of dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The InChIKey is GQTONRJOJIGHNS-DJBIQUGXSA-N. The full InChI is InChI=1S/C16H18O8/c1-7(17)23-13-9-5-6-10(14(13)24-8(2)18)12(16(20)22-4)11(9)15(19)21-3/h5-6,9-10,13-14H,1-4H3/t9-,10+,13-,14-/m0/s1.
What are the key properties of dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate has a molecular weight of 338.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 11823946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).