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

C19H38O5 — CID 158921249

IUPAC(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C19H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-17(21)19(23)18(22)16(14-20)24-15/h15-23H,2-14H2,1H3/t15?,16?,17?,18-,19+/m0/s1
InChIKeyJHWBHSWNCPAFEH-FUXMOHRGSA-N
MW346.51 g/mol
LogP2.53
Rot. Bonds13

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

(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol (PubChem CID 158921249) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
PubChem CID158921249
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Name(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C19H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-17(21)19(23)18(22)16(14-20)24-15/h15-23H,2-14H2,1H3/t15?,16?,17?,18-,19+/m0/s1
InChIKeyJHWBHSWNCPAFEH-FUXMOHRGSA-N
XLogP2.53
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium
CID 102577498
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
CID 18601736
2-(hydroxymethyl)-6-(3-hydroxypropyl)oxane-3,4,5-triol
CID 59760904
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol?
The IUPAC name of (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol (CID 158921249) is (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol?
The canonical SMILES for (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol is CCCCCCCCCCCCCC1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol?
The InChIKey is JHWBHSWNCPAFEH-FUXMOHRGSA-N. The full InChI is InChI=1S/C19H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-17(21)19(23)18(22)16(14-20)24-15/h15-23H,2-14H2,1H3/t15?,16?,17?,18-,19+/m0/s1.
What are the key properties of (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol?
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol has a molecular weight of 346.51 g/mol, XLogP of 2.53, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol is sourced from PubChem (CID 158921249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).