(3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one

C15H16O4 — CID 57155742

IUPAC(3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([C@@H]2[C@H](CO)[C@H]3CC[C@@H]2O3)c2ccccc21
InChIInChI=1S/C15H16O4/c16-7-10-11-5-6-12(18-11)13(10)14-8-3-1-2-4-9(8)15(17)19-14/h1-4,10-14,16H,5-7H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyHYFSBZKEIGLBJG-RGDJUOJXSA-N
MW260.29 g/mol
LogP1.68
Rot. Bonds2

About (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one

(3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 57155742) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one
PubChem CID57155742
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([C@@H]2[C@H](CO)[C@H]3CC[C@@H]2O3)c2ccccc21
InChIInChI=1S/C15H16O4/c16-7-10-11-5-6-12(18-11)13(10)14-8-3-1-2-4-9(8)15(17)19-14/h1-4,10-14,16H,5-7H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyHYFSBZKEIGLBJG-RGDJUOJXSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

3-(prop-2-enylamino)-3H-2-benzofuran-1-one
CID 82533817
3-(cyclooctylamino)-3H-2-benzofuran-1-one
CID 18876437
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one
CID 154128463
3-(but-2-enylamino)-3H-2-benzofuran-1-one
CID 154152201
(3S)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042036
(3R)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042035
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 10334408
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one
CID 82533830
2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 139074477
1-ethyl-3-(3-oxo-1H-2-benzofuran-1-yl)urea
CID 121216854

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one (CID 57155742) is (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one is O=C1O[C@H]([C@@H]2[C@H](CO)[C@H]3CC[C@@H]2O3)c2ccccc21.
What is the InChIKey of (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is HYFSBZKEIGLBJG-RGDJUOJXSA-N. The full InChI is InChI=1S/C15H16O4/c16-7-10-11-5-6-12(18-11)13(10)14-8-3-1-2-4-9(8)15(17)19-14/h1-4,10-14,16H,5-7H2/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one?
(3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 260.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 57155742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).