methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate

C27H29FO7 — CID 162399015

IUPACmethyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate
SMILESCOC(=O)CCC[C@H](OC(C)=O)C1=CC=CC=C(/C=C/[C@@H]2OC(=O)O[C@H]2Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H29FO7/c1-18(29)33-23(8-5-9-26(30)32-2)21-7-4-3-6-19(16-21)12-15-24-25(35-27(31)34-24)17-20-10-13-22(28)14-11-20/h3-4,6-7,10-15,23-25H,5,8-9,16-17H2,1-2H3/b15-12+/t23-,24-,25-/m0/s1
InChIKeyXPNSMFGREZXQNT-KBKFBQDASA-N
MW484.52 g/mol
LogP4.92
Rot. Bonds10

About methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate

methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate (PubChem CID 162399015) has the molecular formula C27H29FO7 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate
PubChem CID162399015
Molecular FormulaC27H29FO7
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Namemethyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate
SMILESCOC(=O)CCC[C@H](OC(C)=O)C1=CC=CC=C(/C=C/[C@@H]2OC(=O)O[C@H]2Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H29FO7/c1-18(29)33-23(8-5-9-26(30)32-2)21-7-4-3-6-19(16-21)12-15-24-25(35-27(31)34-24)17-20-10-13-22(28)14-11-20/h3-4,6-7,10-15,23-25H,5,8-9,16-17H2,1-2H3/b15-12+/t23-,24-,25-/m0/s1
InChIKeyXPNSMFGREZXQNT-KBKFBQDASA-N
XLogP4.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate?
The IUPAC name of methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate (CID 162399015) is methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate.
What is the SMILES notation for methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate?
The canonical SMILES for methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate is COC(=O)CCC[C@H](OC(C)=O)C1=CC=CC=C(/C=C/[C@@H]2OC(=O)O[C@H]2Cc2ccc(F)cc2)C1.
What is the InChIKey of methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate?
The InChIKey is XPNSMFGREZXQNT-KBKFBQDASA-N. The full InChI is InChI=1S/C27H29FO7/c1-18(29)33-23(8-5-9-26(30)32-2)21-7-4-3-6-19(16-21)12-15-24-25(35-27(31)34-24)17-20-10-13-22(28)14-11-20/h3-4,6-7,10-15,23-25H,5,8-9,16-17H2,1-2H3/b15-12+/t23-,24-,25-/m0/s1.
What are the key properties of methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate?
methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate has a molecular weight of 484.52 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-acetyloxy-5-[6-[(E)-2-[(4S,5S)-5-[(4-fluorophenyl)methyl]-2-oxo-1,3-dioxolan-4-yl]ethenyl]cyclohepta-1,3,5-trien-1-yl]pentanoate is sourced from PubChem (CID 162399015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).