(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol

C13H16O4 — CID 142437622

IUPAC(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
SMILESOC[C@H]1O[C@@]2(Cc3ccccc3CO2)C[C@@H]1O
InChIInChI=1S/C13H16O4/c14-7-12-11(15)6-13(17-12)5-9-3-1-2-4-10(9)8-16-13/h1-4,11-12,14-15H,5-8H2/t11-,12+,13-/m0/s1
InChIKeyMCQJETFJCLOTRZ-XQQFMLRXSA-N
MW236.27 g/mol
LogP0.60
Rot. Bonds1

About (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol

(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol (PubChem CID 142437622) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol.

Molecular Properties

Compound Name(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
PubChem CID142437622
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
SMILESOC[C@H]1O[C@@]2(Cc3ccccc3CO2)C[C@@H]1O
InChIInChI=1S/C13H16O4/c14-7-12-11(15)6-13(17-12)5-9-3-1-2-4-10(9)8-16-13/h1-4,11-12,14-15H,5-8H2/t11-,12+,13-/m0/s1
InChIKeyMCQJETFJCLOTRZ-XQQFMLRXSA-N
XLogP0.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
CID 142437645
[(2'S,3S)-spiro[1,4-dihydroisochromene-3,5'-oxolane]-2'-yl]methanol
CID 142437642
CID 142437651
CID 142437651
(3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol
CID 157289188
tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane
CID 142437628
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 15089071
(2R,3S)-5-amino-5-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 18666633
spiro[1,5-dihydro-2,4-benzodioxepine-3,1'-cyclohexane]
CID 10560784
(2R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 131201868
(5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 89126678
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenyloxolan-2-yl]pyrimidine-2,4-dione
CID 67021878
methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate
CID 134955043

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol?
The IUPAC name of (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol (CID 142437622) is (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol.
What is the SMILES notation for (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol?
The canonical SMILES for (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol is OC[C@H]1O[C@@]2(Cc3ccccc3CO2)C[C@@H]1O.
What is the InChIKey of (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol?
The InChIKey is MCQJETFJCLOTRZ-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16O4/c14-7-12-11(15)6-13(17-12)5-9-3-1-2-4-10(9)8-16-13/h1-4,11-12,14-15H,5-8H2/t11-,12+,13-/m0/s1.
What are the key properties of (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol?
(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol has a molecular weight of 236.27 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol is sourced from PubChem (CID 142437622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).