[(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;ethane

C33H50O5 — CID 143024788

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;ethane
SMILESC=C(CC/C=C/CC(OC(=O)C#CC)C(/C=C/C1CC(C)=CCO1)OC)CC(C)CC1CC=CCO1.CC
InChIInChI=1S/C31H44O5.C2H6/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;1-2/h7,9-11,16-18,26-30H,2,8,13-15,19-23H2,1,3-5H3;1-2H3/b9-7+,17-16+;
InChIKeyRSTKUBOFWAPJIE-KAUABGLXSA-N
MW526.76 g/mol
LogP7.30
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;ethane

[(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;ethane (PubChem CID 143024788) has the molecular formula C33H50O5 and a molecular weight of 526.76 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;ethane.

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;ethane
PubChem CID143024788
Molecular FormulaC33H50O5
Molecular Weight526.76 g/mol
Exact Mass526.37
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;ethane
SMILESC=C(CC/C=C/CC(OC(=O)C#CC)C(/C=C/C1CC(C)=CCO1)OC)CC(C)CC1CC=CCO1.CC
InChIInChI=1S/C31H44O5.C2H6/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;1-2/h7,9-11,16-18,26-30H,2,8,13-15,19-23H2,1,3-5H3;1-2H3/b9-7+,17-16+;
InChIKeyRSTKUBOFWAPJIE-KAUABGLXSA-N
XLogP7.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.30
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;ethane 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;ethane?
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;ethane (CID 143024788) 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;ethane.
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;ethane?
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;ethane is C=C(CC/C=C/CC(OC(=O)C#CC)C(/C=C/C1CC(C)=CCO1)OC)CC(C)CC1CC=CCO1.CC.
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;ethane?
The InChIKey is RSTKUBOFWAPJIE-KAUABGLXSA-N. The full InChI is InChI=1S/C31H44O5.C2H6/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;1-2/h7,9-11,16-18,26-30H,2,8,13-15,19-23H2,1,3-5H3;1-2H3/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;ethane?
[(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;ethane has a molecular weight of 526.76 g/mol, XLogP of 7.30, 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;ethane is sourced from PubChem (CID 143024788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).