[(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate

C20H20O6 — CID 164669827

IUPAC[(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate
SMILESC#CC(=O)OC[C@@H](OCc1ccccc1)C1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C20H20O6/c1-4-19(22)26-14-17(25-13-15-9-6-5-7-10-15)16-11-8-12-18(21)20(16,23-2)24-3/h1,5-12,17H,13-14H2,2-3H3/t17-/m1/s1
InChIKeyKLCIPWXQLBHMOM-QGZVFWFLSA-N
MW356.37 g/mol
LogP1.80
Rot. Bonds8

About [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate

[(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate (PubChem CID 164669827) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate.

Molecular Properties

Compound Name[(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate
PubChem CID164669827
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate
SMILESC#CC(=O)OC[C@@H](OCc1ccccc1)C1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C20H20O6/c1-4-19(22)26-14-17(25-13-15-9-6-5-7-10-15)16-11-8-12-18(21)20(16,23-2)24-3/h1,5-12,17H,13-14H2,2-3H3/t17-/m1/s1
InChIKeyKLCIPWXQLBHMOM-QGZVFWFLSA-N
XLogP1.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate with MolForge

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Related Compounds

[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
CID 132554864
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 170096210
1-methyl-3-phenylmethoxyurea
CID 14227198
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
diethyl 3-phenylmethoxypentanedioate
CID 73212048
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
benzyl (2S)-2-aminopropanoate
CID 726858
3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid
CID 142632550
2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
N-phenylmethoxyacetohydrazide
CID 174450270

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate?
The IUPAC name of [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate (CID 164669827) is [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate.
What is the SMILES notation for [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate?
The canonical SMILES for [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate is C#CC(=O)OC[C@@H](OCc1ccccc1)C1=CC=CC(=O)C1(OC)OC.
What is the InChIKey of [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate?
The InChIKey is KLCIPWXQLBHMOM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20O6/c1-4-19(22)26-14-17(25-13-15-9-6-5-7-10-15)16-11-8-12-18(21)20(16,23-2)24-3/h1,5-12,17H,13-14H2,2-3H3/t17-/m1/s1.
What are the key properties of [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate?
[(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate has a molecular weight of 356.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6,6-dimethoxy-5-oxocyclohexa-1,3-dien-1-yl)-2-phenylmethoxyethyl] prop-2-ynoate is sourced from PubChem (CID 164669827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).