dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate

C18H16O4 — CID 124920213

IUPACdimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@H]31
InChIInChI=1S/C18H16O4/c1-21-17(19)13-8-7-11-10-5-3-9-4-6-12(14(9)10)15(11)16(13)18(20)22-2/h3-10,12,14H,1-2H3/t9-,10-,12+,14-/m0/s1
InChIKeyRWBIISHJGDYLBK-XVMOGABASA-N
MW296.32 g/mol
LogP2.81
Rot. Bonds2

About dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate

dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate (PubChem CID 124920213) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate
PubChem CID124920213
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namedimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@H]31
InChIInChI=1S/C18H16O4/c1-21-17(19)13-8-7-11-10-5-3-9-4-6-12(14(9)10)15(11)16(13)18(20)22-2/h3-10,12,14H,1-2H3/t9-,10-,12+,14-/m0/s1
InChIKeyRWBIISHJGDYLBK-XVMOGABASA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate with MolForge

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Related Compounds

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dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate (CID 124920213) is dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate is COC(=O)c1ccc2c(c1C(=O)OC)[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@H]31.
What is the InChIKey of dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate?
The InChIKey is RWBIISHJGDYLBK-XVMOGABASA-N. The full InChI is InChI=1S/C18H16O4/c1-21-17(19)13-8-7-11-10-5-3-9-4-6-12(14(9)10)15(11)16(13)18(20)22-2/h3-10,12,14H,1-2H3/t9-,10-,12+,14-/m0/s1.
What are the key properties of dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate?
dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8R,11S,14S)-tetracyclo[6.5.1.02,7.011,14]tetradeca-2(7),3,5,9,12-pentaene-3,4-dicarboxylate is sourced from PubChem (CID 124920213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).