(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol

C20H32O5 — CID 56611525

IUPAC(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol
SMILESCCCCCCCCc1ccccc1[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)20-19(24)18(23)17(22)16(13-21)25-20/h8-9,11-12,16-24H,2-7,10,13H2,1H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyNHFPGYVTZWFATL-LCWAXJCOSA-N
MW352.47 g/mol
LogP2.10
Rot. Bonds9

About (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol (PubChem CID 56611525) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol
PubChem CID56611525
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol
SMILESCCCCCCCCc1ccccc1[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)20-19(24)18(23)17(22)16(13-21)25-20/h8-9,11-12,16-24H,2-7,10,13H2,1H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyNHFPGYVTZWFATL-LCWAXJCOSA-N
XLogP2.10
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22859336
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
CID 22859364
(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10624912
1-cyclopropyl-2-hexylbenzene
CID 172995295
(2R,3S,4R)-2-(hydroxymethyl)-5-naphthalen-1-yloxolane-3,4-diol;naphthalene
CID 162037384
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol (CID 56611525) is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol is CCCCCCCCc1ccccc1[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol?
The InChIKey is NHFPGYVTZWFATL-LCWAXJCOSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)20-19(24)18(23)17(22)16(13-21)25-20/h8-9,11-12,16-24H,2-7,10,13H2,1H3/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol?
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol has a molecular weight of 352.47 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol is sourced from PubChem (CID 56611525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).