(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one

C13H14O4 — CID 10444015

IUPAC(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one
SMILESO=C1O[C@]2(CCCCO2)[C@H](O)c2ccccc21
InChIInChI=1S/C13H14O4/c14-11-9-5-1-2-6-10(9)12(15)17-13(11)7-3-4-8-16-13/h1-2,5-6,11,14H,3-4,7-8H2/t11-,13-/m1/s1
InChIKeyREYIFPRIFRWNLQ-DGCLKSJQSA-N
MW234.25 g/mol
LogP1.79
Rot. Bonds

About (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one

(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one (PubChem CID 10444015) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one.

Molecular Properties

Compound Name(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one
PubChem CID10444015
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one
SMILESO=C1O[C@]2(CCCCO2)[C@H](O)c2ccccc21
InChIInChI=1S/C13H14O4/c14-11-9-5-1-2-6-10(9)12(15)17-13(11)7-3-4-8-16-13/h1-2,5-6,11,14H,3-4,7-8H2/t11-,13-/m1/s1
InChIKeyREYIFPRIFRWNLQ-DGCLKSJQSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
CID 24879693
3-Hydroxylapachone
CID 146252
2-Hydroxyethyl hydrogen phthalate
CID 87243
Benzoyl glucuronide
CID 115145
Swerilactone M
CID 53483971
Swerilactone N
CID 53494394
(4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxytetralin-1-one
CID 21577027

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one?
The IUPAC name of (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one (CID 10444015) is (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one.
What is the SMILES notation for (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one?
The canonical SMILES for (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one is O=C1O[C@]2(CCCCO2)[C@H](O)c2ccccc21.
What is the InChIKey of (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one?
The InChIKey is REYIFPRIFRWNLQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H14O4/c14-11-9-5-1-2-6-10(9)12(15)17-13(11)7-3-4-8-16-13/h1-2,5-6,11,14H,3-4,7-8H2/t11-,13-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one?
(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one has a molecular weight of 234.25 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one is sourced from PubChem (CID 10444015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).