dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate

C25H24O6 — CID 15046014

IUPACdimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
SMILESCOC(=O)C1C2C3=C4C5C(OC)C6C7=C(C8C(=O)C3C5C86)C1C1C7C(C(=O)OC)C4C21
InChIInChI=1S/C25H24O6/c1-29-23-18-8-6-10-4-5-11(20(10)24(27)30-2)7-9(13(5)21(12(4)8)25(28)31-3)19(23)15-14(18)16(6)22(26)17(7)15/h4-5,10-21,23H,1-3H3
InChIKeyXOUQOROHIWKLAO-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.26
Rot. Bonds3

About dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate

dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate (PubChem CID 15046014) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
PubChem CID15046014
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Namedimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
SMILESCOC(=O)C1C2C3=C4C5C(OC)C6C7=C(C8C(=O)C3C5C86)C1C1C7C(C(=O)OC)C4C21
InChIInChI=1S/C25H24O6/c1-29-23-18-8-6-10-4-5-11(20(10)24(27)30-2)7-9(13(5)21(12(4)8)25(28)31-3)19(23)15-14(18)16(6)22(26)17(7)15/h4-5,10-21,23H,1-3H3
InChIKeyXOUQOROHIWKLAO-UHFFFAOYSA-N
XLogP1.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
The IUPAC name of dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate (CID 15046014) is dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate.
What is the SMILES notation for dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
The canonical SMILES for dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate is COC(=O)C1C2C3=C4C5C(OC)C6C7=C(C8C(=O)C3C5C86)C1C1C7C(C(=O)OC)C4C21.
What is the InChIKey of dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
The InChIKey is XOUQOROHIWKLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-29-23-18-8-6-10-4-5-11(20(10)24(27)30-2)7-9(13(5)21(12(4)8)25(28)31-3)19(23)15-14(18)16(6)22(26)17(7)15/h4-5,10-21,23H,1-3H3.
What are the key properties of dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate?
dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate is sourced from PubChem (CID 15046014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).