methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate

C21H22O5 — CID 121302378

IUPACmethyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CC(OC(C)=O)CC(c3ccccc3)O2)c1
InChIInChI=1S/C21H22O5/c1-14(22)25-18-12-19(15-7-4-3-5-8-15)26-20(13-18)16-9-6-10-17(11-16)21(23)24-2/h3-11,18-20H,12-13H2,1-2H3
InChIKeyIZJSCOVMSIACPG-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate

methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate (PubChem CID 121302378) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate
PubChem CID121302378
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CC(OC(C)=O)CC(c3ccccc3)O2)c1
InChIInChI=1S/C21H22O5/c1-14(22)25-18-12-19(15-7-4-3-5-8-15)26-20(13-18)16-9-6-10-17(11-16)21(23)24-2/h3-11,18-20H,12-13H2,1-2H3
InChIKeyIZJSCOVMSIACPG-UHFFFAOYSA-N
XLogP4.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate
CID 121302337
methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
methyl 3-cyclohexylbenzoate
CID 67160762
[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
CID 134833790
[(3S,5S)-5-phenyloxolan-3-yl] benzoate
CID 101478527
CID 70265363
CID 70265363
CID 159558349
CID 159558349
(5-phenyloxolan-2-yl) acetate
CID 121009133

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate?
The IUPAC name of methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate (CID 121302378) is methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate?
The canonical SMILES for methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate is COC(=O)c1cccc(C2CC(OC(C)=O)CC(c3ccccc3)O2)c1.
What is the InChIKey of methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate?
The InChIKey is IZJSCOVMSIACPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-14(22)25-18-12-19(15-7-4-3-5-8-15)26-20(13-18)16-9-6-10-17(11-16)21(23)24-2/h3-11,18-20H,12-13H2,1-2H3.
What are the key properties of methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate?
methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate has a molecular weight of 354.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate is sourced from PubChem (CID 121302378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).