(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol

C18H36O6 — CID 70806740

IUPAC(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
SMILESCCCCOC1C(OCCCC)[C@@H](O)OC(CO)[C@@H]1OCCCC
InChIInChI=1S/C18H36O6/c1-4-7-10-21-15-14(13-19)24-18(20)17(23-12-9-6-3)16(15)22-11-8-5-2/h14-20H,4-13H2,1-3H3/t14?,15-,16?,17?,18-/m0/s1
InChIKeyWECMPHDUSLKRSX-FWIYHKBQSA-N
MW348.48 g/mol
LogP2.25
Rot. Bonds13

About (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol

(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol (PubChem CID 70806740) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
PubChem CID70806740
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Name(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
SMILESCCCCOC1C(OCCCC)[C@@H](O)OC(CO)[C@@H]1OCCCC
InChIInChI=1S/C18H36O6/c1-4-7-10-21-15-14(13-19)24-18(20)17(23-12-9-6-3)16(15)22-11-8-5-2/h14-20H,4-13H2,1-3H3/t14?,15-,16?,17?,18-/m0/s1
InChIKeyWECMPHDUSLKRSX-FWIYHKBQSA-N
XLogP2.25
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol
CID 89130516
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 70920985

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol?
The IUPAC name of (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol (CID 70806740) is (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol.
What is the SMILES notation for (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol?
The canonical SMILES for (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol is CCCCOC1C(OCCCC)[C@@H](O)OC(CO)[C@@H]1OCCCC.
What is the InChIKey of (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol?
The InChIKey is WECMPHDUSLKRSX-FWIYHKBQSA-N. The full InChI is InChI=1S/C18H36O6/c1-4-7-10-21-15-14(13-19)24-18(20)17(23-12-9-6-3)16(15)22-11-8-5-2/h14-20H,4-13H2,1-3H3/t14?,15-,16?,17?,18-/m0/s1.
What are the key properties of (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol?
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol has a molecular weight of 348.48 g/mol, XLogP of 2.25, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol is sourced from PubChem (CID 70806740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).