dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate

C16H16O7 — CID 10567685

IUPACdimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate
SMILESCOC(=O)C12[C@@H]3C=C[C@@]4(COC[C@]5(C=C[C@H]1O5)C24C(=O)OC)O3
InChIInChI=1S/C16H16O7/c1-19-11(17)15-9-3-5-13(22-9)7-21-8-14(6-4-10(15)23-14)16(13,15)12(18)20-2/h3-6,9-10H,7-8H2,1-2H3/t9-,10+,13-,14+,15?,16?
InChIKeyVZRYPLGZARUOIB-CUFQIHMISA-N
MW320.30 g/mol
LogP-0.25
Rot. Bonds2

About dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate

dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate (PubChem CID 10567685) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate
PubChem CID10567685
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Namedimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate
SMILESCOC(=O)C12[C@@H]3C=C[C@@]4(COC[C@]5(C=C[C@H]1O5)C24C(=O)OC)O3
InChIInChI=1S/C16H16O7/c1-19-11(17)15-9-3-5-13(22-9)7-21-8-14(6-4-10(15)23-14)16(13,15)12(18)20-2/h3-6,9-10H,7-8H2,1-2H3/t9-,10+,13-,14+,15?,16?
InChIKeyVZRYPLGZARUOIB-CUFQIHMISA-N
XLogP-0.25
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate (CID 10567685) is dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate is COC(=O)C12[C@@H]3C=C[C@@]4(COC[C@]5(C=C[C@H]1O5)C24C(=O)OC)O3.
What is the InChIKey of dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate?
The InChIKey is VZRYPLGZARUOIB-CUFQIHMISA-N. The full InChI is InChI=1S/C16H16O7/c1-19-11(17)15-9-3-5-13(22-9)7-21-8-14(6-4-10(15)23-14)16(13,15)12(18)20-2/h3-6,9-10H,7-8H2,1-2H3/t9-,10+,13-,14+,15?,16?.
What are the key properties of dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate?
dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate has a molecular weight of 320.30 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate is sourced from PubChem (CID 10567685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).