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

C23H46O5 — CID 73150554

IUPAC2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)23(27)22(26)20(18-24)28-19/h19-27H,2-18H2,1H3
InChIKeyHNCKPDHZHUSORH-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.09
Rot. Bonds17

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

2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 73150554) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID73150554
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)23(27)22(26)20(18-24)28-19/h19-27H,2-18H2,1H3
InChIKeyHNCKPDHZHUSORH-UHFFFAOYSA-N
XLogP4.09
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
(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 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 73150554) is 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HNCKPDHZHUSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)23(27)22(26)20(18-24)28-19/h19-27H,2-18H2,1H3.
What are the key properties of 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol?
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.62 g/mol, XLogP of 4.09, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 73150554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).