methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol

C16H16O4 — CID 174523747

IUPACmethyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol
SMILESCOC(=O)c1ccccc1.OCc1cc2cc(c1)OC2
InChIInChI=1S/2C8H8O2/c9-4-6-1-7-3-8(2-6)10-5-7;1-10-8(9)7-5-3-2-4-6-7/h1-3,9H,4-5H2;2-6H,1H3
InChIKeyISNJUIRQLOYQKS-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.54
Rot. Bonds2

About methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol

methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol (PubChem CID 174523747) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol.

Molecular Properties

Compound Namemethyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol
PubChem CID174523747
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol
SMILESCOC(=O)c1ccccc1.OCc1cc2cc(c1)OC2
InChIInChI=1S/2C8H8O2/c9-4-6-1-7-3-8(2-6)10-5-7;1-10-8(9)7-5-3-2-4-6-7/h1-3,9H,4-5H2;2-6H,1H3
InChIKeyISNJUIRQLOYQKS-UHFFFAOYSA-N
XLogP2.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol
CID 175258960
3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
CID 175291650
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate;2-methylpropan-1-ol
CID 69407319
ethoxy(trimethyl)silane;methyl benzoate
CID 91180329
methyl benzoate;3-(oxiran-2-yl)propan-1-ol
CID 174580613
methyl benzoate;propane-1,2,3-triol
CID 141209730
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl benzoate;pentane
CID 142510193
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol?
The IUPAC name of methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol (CID 174523747) is methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol.
What is the SMILES notation for methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol?
The canonical SMILES for methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol is COC(=O)c1ccccc1.OCc1cc2cc(c1)OC2.
What is the InChIKey of methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol?
The InChIKey is ISNJUIRQLOYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O2/c9-4-6-1-7-3-8(2-6)10-5-7;1-10-8(9)7-5-3-2-4-6-7/h1-3,9H,4-5H2;2-6H,1H3.
What are the key properties of methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol?
methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol has a molecular weight of 272.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol is sourced from PubChem (CID 174523747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).