methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate

C19H20O6 — CID 44551188

IUPACmethyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate
SMILESC=CCC[C@@H](C#CC(=O)OC)OC(=O)[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C19H20O6/c1-4-5-11-16(12-13-17(21)23-3)25-19(22)18(24-14(2)20)15-9-7-6-8-10-15/h4,6-10,16,18H,1,5,11H2,2-3H3/t16-,18+/m0/s1
InChIKeyOFUXOKMDZHJSLQ-FUHWJXTLSA-N
MW344.36 g/mol
LogP2.35
Rot. Bonds7

About methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate

methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate (PubChem CID 44551188) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate
PubChem CID44551188
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namemethyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate
SMILESC=CCC[C@@H](C#CC(=O)OC)OC(=O)[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C19H20O6/c1-4-5-11-16(12-13-17(21)23-3)25-19(22)18(24-14(2)20)15-9-7-6-8-10-15/h4,6-10,16,18H,1,5,11H2,2-3H3/t16-,18+/m0/s1
InChIKeyOFUXOKMDZHJSLQ-FUHWJXTLSA-N
XLogP2.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate
CID 101438911
[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
CID 44552479
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
1-methoxy-1-phenylhept-6-en-2-one
CID 116751531
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate?
The IUPAC name of methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate (CID 44551188) is methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate.
What is the SMILES notation for methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate?
The canonical SMILES for methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate is C=CCC[C@@H](C#CC(=O)OC)OC(=O)[C@H](OC(C)=O)c1ccccc1.
What is the InChIKey of methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate?
The InChIKey is OFUXOKMDZHJSLQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H20O6/c1-4-5-11-16(12-13-17(21)23-3)25-19(22)18(24-14(2)20)15-9-7-6-8-10-15/h4,6-10,16,18H,1,5,11H2,2-3H3/t16-,18+/m0/s1.
What are the key properties of methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate?
methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate has a molecular weight of 344.36 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate is sourced from PubChem (CID 44551188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).