(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol

C21H42O6 — CID 173460105

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
SMILESCCCCCO[C@H]1[C@H](OCCCCC)[C@@H](OCCCCC)C(O)O[C@@H]1CO
InChIInChI=1S/C21H42O6/c1-4-7-10-13-24-18-17(16-22)27-21(23)20(26-15-12-9-6-3)19(18)25-14-11-8-5-2/h17-23H,4-16H2,1-3H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyLPNWYBMBQHZNBB-AWGDKMGJSA-N
MW390.56 g/mol
LogP3.42
Rot. Bonds16

About (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol

(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol (PubChem CID 173460105) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
PubChem CID173460105
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
SMILESCCCCCO[C@H]1[C@H](OCCCCC)[C@@H](OCCCCC)C(O)O[C@@H]1CO
InChIInChI=1S/C21H42O6/c1-4-7-10-13-24-18-17(16-22)27-21(23)20(26-15-12-9-6-3)19(18)25-14-11-8-5-2/h17-23H,4-16H2,1-3H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyLPNWYBMBQHZNBB-AWGDKMGJSA-N
XLogP3.42
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol with MolForge

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Related Compounds

(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(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
(2S,3R,4S,5R,6R)-6-(aminomethyl)-3,4-di(tetradecoxy)oxane-2,5-diol
CID 135126359
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dioctoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 10076944
sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934
(2R,3R,4R,5S,6R)-2-hexoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 154702612
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
CID 145127293

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol (CID 173460105) is (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol is CCCCCO[C@H]1[C@H](OCCCCC)[C@@H](OCCCCC)C(O)O[C@@H]1CO.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol?
The InChIKey is LPNWYBMBQHZNBB-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H42O6/c1-4-7-10-13-24-18-17(16-22)27-21(23)20(26-15-12-9-6-3)19(18)25-14-11-8-5-2/h17-23H,4-16H2,1-3H3/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol?
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol has a molecular weight of 390.56 g/mol, XLogP of 3.42, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol is sourced from PubChem (CID 173460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).