[(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C26H36O7 — CID 90666873

IUPAC[(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCOc1ccc(COC/C=C(\C)[C@@H]2C/C=C/[C@H](OC(C)=O)[C@](C)(O)CCCCC(=O)O2)cc1
InChIInChI=1S/C26H36O7/c1-19(15-17-31-18-21-11-13-22(30-4)14-12-21)23-8-7-9-24(32-20(2)27)26(3,29)16-6-5-10-25(28)33-23/h7,9,11-15,23-24,29H,5-6,8,10,16-18H2,1-4H3/b9-7+,19-15+/t23-,24-,26+/m0/s1
InChIKeyOMGJVHZDGKDSIE-VSZAKUGESA-N
MW460.57 g/mol
LogP4.27
Rot. Bonds7

About [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 90666873) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID90666873
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCOc1ccc(COC/C=C(\C)[C@@H]2C/C=C/[C@H](OC(C)=O)[C@](C)(O)CCCCC(=O)O2)cc1
InChIInChI=1S/C26H36O7/c1-19(15-17-31-18-21-11-13-22(30-4)14-12-21)23-8-7-9-24(32-20(2)27)26(3,29)16-6-5-10-25(28)33-23/h7,9,11-15,23-24,29H,5-6,8,10,16-18H2,1-4H3/b9-7+,19-15+/t23-,24-,26+/m0/s1
InChIKeyOMGJVHZDGKDSIE-VSZAKUGESA-N
XLogP4.27
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 90666873) is [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is COc1ccc(COC/C=C(\C)[C@@H]2C/C=C/[C@H](OC(C)=O)[C@](C)(O)CCCCC(=O)O2)cc1.
What is the InChIKey of [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is OMGJVHZDGKDSIE-VSZAKUGESA-N. The full InChI is InChI=1S/C26H36O7/c1-19(15-17-31-18-21-11-13-22(30-4)14-12-21)23-8-7-9-24(32-20(2)27)26(3,29)16-6-5-10-25(28)33-23/h7,9,11-15,23-24,29H,5-6,8,10,16-18H2,1-4H3/b9-7+,19-15+/t23-,24-,26+/m0/s1.
What are the key properties of [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 460.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6S,7R)-7-hydroxy-2-[(E)-4-[(4-methoxyphenyl)methoxy]but-2-en-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 90666873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).