2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate

C38H62O11 — CID 21023989

IUPAC2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate
SMILESCCOCC(=O)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/C38H62O11/c1-11-31(46-35(42)23-43-12-2)27(7)37-32(47-37)21-24(4)15-14-16-25(5)36-26(6)17-18-33(45-28(8)39)38(10,49-29(9)44-13-3)20-19-30(40)22-34(41)48-36/h14-18,24,26-27,29-33,36-37,40H,11-13,19-23H2,1-10H3/b15-14+,18-17+,25-16+
InChIKeyNSFRRPDYAVFUCY-AGKRBPOFSA-N
MW694.90 g/mol
LogP6.02
Rot. Bonds17

About 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate

2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate (PubChem CID 21023989) has the molecular formula C38H62O11 and a molecular weight of 694.90 g/mol. Its IUPAC name is 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate.

Molecular Properties

Compound Name2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate
PubChem CID21023989
Molecular FormulaC38H62O11
Molecular Weight694.90 g/mol
Exact Mass694.43
IUPAC Name2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate
SMILESCCOCC(=O)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/C38H62O11/c1-11-31(46-35(42)23-43-12-2)27(7)37-32(47-37)21-24(4)15-14-16-25(5)36-26(6)17-18-33(45-28(8)39)38(10,49-29(9)44-13-3)20-19-30(40)22-34(41)48-36/h14-18,24,26-27,29-33,36-37,40H,11-13,19-23H2,1-10H3/b15-14+,18-17+,25-16+
InChIKeyNSFRRPDYAVFUCY-AGKRBPOFSA-N
XLogP6.02
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?
The IUPAC name of 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate (CID 21023989) is 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate.
What is the SMILES notation for 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?
The canonical SMILES for 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate is CCOCC(=O)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 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?
The InChIKey is NSFRRPDYAVFUCY-AGKRBPOFSA-N. The full InChI is InChI=1S/C38H62O11/c1-11-31(46-35(42)23-43-12-2)27(7)37-32(47-37)21-24(4)15-14-16-25(5)36-26(6)17-18-33(45-28(8)39)38(10,49-29(9)44-13-3)20-19-30(40)22-34(41)48-36/h14-18,24,26-27,29-33,36-37,40H,11-13,19-23H2,1-10H3/b15-14+,18-17+,25-16+.
What are the key properties of 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?
2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate has a molecular weight of 694.90 g/mol, XLogP of 6.02, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E,5E)-6-[(4E)-6-acetyloxy-7-(1-ethoxyethoxy)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate is sourced from PubChem (CID 21023989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).