dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate

C29H34O6 — CID 11027218

IUPACdimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate
SMILESCCCCC1=C2CCC3=C4CCC5=CCC(C(=O)OC)(C(=O)OC)CC5=C4CCC3=C2COC1=O
InChIInChI=1S/C29H34O6/c1-4-5-6-23-22-12-9-19-18-8-7-17-13-14-29(27(31)33-2,28(32)34-3)15-24(17)20(18)10-11-21(19)25(22)16-35-26(23)30/h13H,4-12,14-16H2,1-3H3
InChIKeyWOGMKNUDWAKFDO-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.35
Rot. Bonds5

About dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate

dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate (PubChem CID 11027218) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate
PubChem CID11027218
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Namedimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate
SMILESCCCCC1=C2CCC3=C4CCC5=CCC(C(=O)OC)(C(=O)OC)CC5=C4CCC3=C2COC1=O
InChIInChI=1S/C29H34O6/c1-4-5-6-23-22-12-9-19-18-8-7-17-13-14-29(27(31)33-2,28(32)34-3)15-24(17)20(18)10-11-21(19)25(22)16-35-26(23)30/h13H,4-12,14-16H2,1-3H3
InChIKeyWOGMKNUDWAKFDO-UHFFFAOYSA-N
XLogP5.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate?
The IUPAC name of dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate (CID 11027218) is dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate.
What is the SMILES notation for dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate?
The canonical SMILES for dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate is CCCCC1=C2CCC3=C4CCC5=CCC(C(=O)OC)(C(=O)OC)CC5=C4CCC3=C2COC1=O.
What is the InChIKey of dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate?
The InChIKey is WOGMKNUDWAKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-4-5-6-23-22-12-9-19-18-8-7-17-13-14-29(27(31)33-2,28(32)34-3)15-24(17)20(18)10-11-21(19)25(22)16-35-26(23)30/h13H,4-12,14-16H2,1-3H3.
What are the key properties of dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate?
dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate is sourced from PubChem (CID 11027218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).