[(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate

C31H44O5 — CID 143024789

IUPAC[(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate
SMILESC=C(CC/C=C/CC(OC(=O)C#CC)C(/C=C/C1CC(C)=CCO1)OC)CC(C)CC1CC=CCO1
InChIInChI=1S/C31H44O5/c1-6-12-31(32)36-30(29(33-5)17-16-28-22-25(3)18-20-35-28)15-9-7-8-13-24(2)21-26(4)23-27-14-10-11-19-34-27/h7,9-11,16-18,26-30H,2,8,13-15,19-23H2,1,3-5H3/b9-7+,17-16+
InChIKeyHBWTXXRZCGWKKA-BEFSIKFESA-N
MW496.69 g/mol
LogP6.27
Rot. Bonds14

About [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate

[(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate (PubChem CID 143024789) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate.

Molecular Properties

Compound Name[(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate
PubChem CID143024789
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name[(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate
SMILESC=C(CC/C=C/CC(OC(=O)C#CC)C(/C=C/C1CC(C)=CCO1)OC)CC(C)CC1CC=CCO1
InChIInChI=1S/C31H44O5/c1-6-12-31(32)36-30(29(33-5)17-16-28-22-25(3)18-20-35-28)15-9-7-8-13-24(2)21-26(4)23-27-14-10-11-19-34-27/h7,9-11,16-18,26-30H,2,8,13-15,19-23H2,1,3-5H3/b9-7+,17-16+
InChIKeyHBWTXXRZCGWKKA-BEFSIKFESA-N
XLogP6.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate?
The IUPAC name of [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate (CID 143024789) is [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate.
What is the SMILES notation for [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate?
The canonical SMILES for [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate is C=C(CC/C=C/CC(OC(=O)C#CC)C(/C=C/C1CC(C)=CCO1)OC)CC(C)CC1CC=CCO1.
What is the InChIKey of [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate?
The InChIKey is HBWTXXRZCGWKKA-BEFSIKFESA-N. The full InChI is InChI=1S/C31H44O5/c1-6-12-31(32)36-30(29(33-5)17-16-28-22-25(3)18-20-35-28)15-9-7-8-13-24(2)21-26(4)23-27-14-10-11-19-34-27/h7,9-11,16-18,26-30H,2,8,13-15,19-23H2,1,3-5H3/b9-7+,17-16+.
What are the key properties of [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate?
[(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate has a molecular weight of 496.69 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate is sourced from PubChem (CID 143024789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).