(2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol

C13H16O3 — CID 101460016

IUPAC(2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol
SMILESCc1ccc([C@@H]2C=C[C@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C13H16O3/c1-9-2-4-10(5-3-9)12-7-6-11(15)13(8-14)16-12/h2-7,11-15H,8H2,1H3/t11-,12-,13+/m0/s1
InChIKeyYMIHZXFWQMSMLW-RWMBFGLXSA-N
MW220.27 g/mol
LogP1.34
Rot. Bonds2

About (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol

(2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol (PubChem CID 101460016) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol
PubChem CID101460016
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol
SMILESCc1ccc([C@@H]2C=C[C@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C13H16O3/c1-9-2-4-10(5-3-9)12-7-6-11(15)13(8-14)16-12/h2-7,11-15H,8H2,1H3/t11-,12-,13+/m0/s1
InChIKeyYMIHZXFWQMSMLW-RWMBFGLXSA-N
XLogP1.34
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,6S)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,6-diol
CID 70300893
2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 165074829
2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-ol
CID 76682354
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585404
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate
CID 54756706
[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]methanol
CID 54327905
(3R,6R)-3-methyl-6-(4-methylphenyl)-3,6-dihydro-1,2-dioxine
CID 134929154
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
CID 131866199
(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol
CID 23726357
1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone
CID 23872055
[(2R,4R,5R)-2-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 102489225
(2R,3R,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile
CID 131854612

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol (CID 101460016) is (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol is Cc1ccc([C@@H]2C=C[C@H](O)[C@@H](CO)O2)cc1.
What is the InChIKey of (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is YMIHZXFWQMSMLW-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-2-4-10(5-3-9)12-7-6-11(15)13(8-14)16-12/h2-7,11-15H,8H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol?
(2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 220.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 101460016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).