6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol

C20H40O6 — CID 139397240

IUPAC6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol
SMILESCCCCCCCCOC(C)(C)C1OC(CO)C(OC(C)C)C(O)C1O
InChIInChI=1S/C20H40O6/c1-6-7-8-9-10-11-12-24-20(4,5)19-17(23)16(22)18(25-14(2)3)15(13-21)26-19/h14-19,21-23H,6-13H2,1-5H3
InChIKeyBICPFQFBSUDTDP-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.42
Rot. Bonds12

About 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol

6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol (PubChem CID 139397240) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol
PubChem CID139397240
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Name6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol
SMILESCCCCCCCCOC(C)(C)C1OC(CO)C(OC(C)C)C(O)C1O
InChIInChI=1S/C20H40O6/c1-6-7-8-9-10-11-12-24-20(4,5)19-17(23)16(22)18(25-14(2)3)15(13-21)26-19/h14-19,21-23H,6-13H2,1-5H3
InChIKeyBICPFQFBSUDTDP-UHFFFAOYSA-N
XLogP2.42
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(hydroxymethyl)-5-propan-2-yloxy-2-[2-(2,4,4-trimethylpentan-2-yloxy)propan-2-yl]oxane-3,4-diol
CID 123753294
(3R,6S)-4-[(2R,5R)-4-[(2R,5S)-3-butan-2-yloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(5-sulfanylpentoxy)propan-2-yl]oxane-3,5-diol
CID 163994275
5-amino-2-(hydroxymethyl)-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxan-4-ol
CID 166948238
2-(3-ethyl-2-methylpentan-3-yl)-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 134345194
2-(2-ethoxypropan-2-yl)-6-(hydroxymethyl)-5-propan-2-yloxane-3,4-diol
CID 129136625
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2R,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 118580562
(2R,3R,4R,5S,6R)-2-hexoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 154702612
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889378
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46191465
6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyoxane-3,4-diol
CID 166832148

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol?
The IUPAC name of 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol (CID 139397240) is 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol.
What is the SMILES notation for 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol?
The canonical SMILES for 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol is CCCCCCCCOC(C)(C)C1OC(CO)C(OC(C)C)C(O)C1O.
What is the InChIKey of 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol?
The InChIKey is BICPFQFBSUDTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O6/c1-6-7-8-9-10-11-12-24-20(4,5)19-17(23)16(22)18(25-14(2)3)15(13-21)26-19/h14-19,21-23H,6-13H2,1-5H3.
What are the key properties of 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol?
6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol has a molecular weight of 376.53 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol is sourced from PubChem (CID 139397240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).