dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate

C18H24O8 — CID 11079111

IUPACdimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C/C=C\C=C/[C@H](C(C(=O)OC)C(=O)OC)C1
InChIInChI=1S/C18H24O8/c1-23-15(19)13(16(20)24-2)11-8-6-5-7-9-12(10-11)14(17(21)25-3)18(22)26-4/h5-8,11-14H,9-10H2,1-4H3/b7-5-,8-6-/t11-,12+/m0/s1
InChIKeyZUNCYMOLHPEGNI-WORUENNSSA-N
MW368.38 g/mol
LogP1.05
Rot. Bonds6

About dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate

dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate (PubChem CID 11079111) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
PubChem CID11079111
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Namedimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C/C=C\C=C/[C@H](C(C(=O)OC)C(=O)OC)C1
InChIInChI=1S/C18H24O8/c1-23-15(19)13(16(20)24-2)11-8-6-5-7-9-12(10-11)14(17(21)25-3)18(22)26-4/h5-8,11-14H,9-10H2,1-4H3/b7-5-,8-6-/t11-,12+/m0/s1
InChIKeyZUNCYMOLHPEGNI-WORUENNSSA-N
XLogP1.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate with MolForge

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Related Compounds

CID 11145383
CID 11145383
dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
CID 11264353
methyl (2R)-2-cyclohexa-2,4-dien-1-yl-2-thiophen-3-ylacetate
CID 101187511
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
CID 145086383
dimethyl 2-cyclohexylpropanedioate
CID 2793740
(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
CID 143361819
dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate
CID 11010119
dimethyl 2-(4-methylcyclohexyl)propanedioate
CID 103972492
(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate
CID 102465359
N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
CID 155055512

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate (CID 11079111) is dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C/C=C\C=C/[C@H](C(C(=O)OC)C(=O)OC)C1.
What is the InChIKey of dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate?
The InChIKey is ZUNCYMOLHPEGNI-WORUENNSSA-N. The full InChI is InChI=1S/C18H24O8/c1-23-15(19)13(16(20)24-2)11-8-6-5-7-9-12(10-11)14(17(21)25-3)18(22)26-4/h5-8,11-14H,9-10H2,1-4H3/b7-5-,8-6-/t11-,12+/m0/s1.
What are the key properties of dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate?
dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate has a molecular weight of 368.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate is sourced from PubChem (CID 11079111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).