[(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C38H64O10 — CID 21024022

IUPAC[(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C38H64O10/c1-12-32(45-29(9)42-13-2)27(7)37-33(46-37)22-24(4)16-15-17-25(5)36-26(6)18-19-34(44-28(8)39)38(11,48-30(10)43-14-3)21-20-31(40)23-35(41)47-36/h15-19,24,26-27,29-34,36-37,40H,12-14,20-23H2,1-11H3/b16-15+,19-18+,25-17+
InChIKeyNKGYJDSJBXTFJO-WQWUGHEISA-N
MW680.92 g/mol
LogP6.83
Rot. Bonds17

About [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 21024022) has the molecular formula C38H64O10 and a molecular weight of 680.92 g/mol. Its IUPAC name is [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID21024022
Molecular FormulaC38H64O10
Molecular Weight680.92 g/mol
Exact Mass680.45
IUPAC Name[(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C38H64O10/c1-12-32(45-29(9)42-13-2)27(7)37-33(46-37)22-24(4)16-15-17-25(5)36-26(6)18-19-34(44-28(8)39)38(11,48-30(10)43-14-3)21-20-31(40)23-35(41)47-36/h15-19,24,26-27,29-34,36-37,40H,12-14,20-23H2,1-11H3/b16-15+,19-18+,25-17+
InChIKeyNKGYJDSJBXTFJO-WQWUGHEISA-N
XLogP6.83
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 21024022) is [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)OC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is NKGYJDSJBXTFJO-WQWUGHEISA-N. The full InChI is InChI=1S/C38H64O10/c1-12-32(45-29(9)42-13-2)27(7)37-33(46-37)22-24(4)16-15-17-25(5)36-26(6)18-19-34(44-28(8)39)38(11,48-30(10)43-14-3)21-20-31(40)23-35(41)47-36/h15-19,24,26-27,29-34,36-37,40H,12-14,20-23H2,1-11H3/b16-15+,19-18+,25-17+.
What are the key properties of [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 680.92 g/mol, XLogP of 6.83, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 21024022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).