dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate

C20H24O5 — CID 162420040

IUPACdimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate
SMILESCOC(=O)[C@]12C=CCC[C@H]3C[C@H]4C(=O)C=C[C@](C(=O)OC)(CC1)[C@@H]4[C@@H]32
InChIInChI=1S/C20H24O5/c1-24-17(22)19-7-4-3-5-12-11-13-14(21)6-8-20(10-9-19,18(23)25-2)16(13)15(12)19/h4,6-8,12-13,15-16H,3,5,9-11H2,1-2H3/t12-,13-,15+,16-,19+,20-/m0/s1
InChIKeyROYSZTJQUMWHOO-RBVUZAMOSA-N
MW344.41 g/mol
LogP2.46
Rot. Bonds2

About dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate

dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate (PubChem CID 162420040) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate
PubChem CID162420040
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namedimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate
SMILESCOC(=O)[C@]12C=CCC[C@H]3C[C@H]4C(=O)C=C[C@](C(=O)OC)(CC1)[C@@H]4[C@@H]32
InChIInChI=1S/C20H24O5/c1-24-17(22)19-7-4-3-5-12-11-13-14(21)6-8-20(10-9-19,18(23)25-2)16(13)15(12)19/h4,6-8,12-13,15-16H,3,5,9-11H2,1-2H3/t12-,13-,15+,16-,19+,20-/m0/s1
InChIKeyROYSZTJQUMWHOO-RBVUZAMOSA-N
XLogP2.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate?
The IUPAC name of dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate (CID 162420040) is dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate is COC(=O)[C@]12C=CCC[C@H]3C[C@H]4C(=O)C=C[C@](C(=O)OC)(CC1)[C@@H]4[C@@H]32.
What is the InChIKey of dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate?
The InChIKey is ROYSZTJQUMWHOO-RBVUZAMOSA-N. The full InChI is InChI=1S/C20H24O5/c1-24-17(22)19-7-4-3-5-12-11-13-14(21)6-8-20(10-9-19,18(23)25-2)16(13)15(12)19/h4,6-8,12-13,15-16H,3,5,9-11H2,1-2H3/t12-,13-,15+,16-,19+,20-/m0/s1.
What are the key properties of dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate?
dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R,8S,13S,14R,15R)-2-oxotetracyclo[11.2.1.05,15.08,14]hexadeca-3,9-diene-5,8-dicarboxylate is sourced from PubChem (CID 162420040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).