6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol

C14H28O4 — CID 159871651

IUPAC6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol
SMILESCC(C)CC1OC(CO)C(CC(C)C)C(O)C1O
InChIInChI=1S/C14H28O4/c1-8(2)5-10-12(7-15)18-11(6-9(3)4)14(17)13(10)16/h8-17H,5-7H2,1-4H3
InChIKeyAVAJARVHTFEQTI-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.18
Rot. Bonds5

About 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol

6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol (PubChem CID 159871651) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol.

Molecular Properties

Compound Name6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol
PubChem CID159871651
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol
SMILESCC(C)CC1OC(CO)C(CC(C)C)C(O)C1O
InChIInChI=1S/C14H28O4/c1-8(2)5-10-12(7-15)18-11(6-9(3)4)14(17)13(10)16/h8-17H,5-7H2,1-4H3
InChIKeyAVAJARVHTFEQTI-UHFFFAOYSA-N
XLogP1.18
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxypropyl)oxane-3,4,5-triol
CID 25109604
(3R,5S)-2-[(5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpropyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143276413
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)oxan-3-yl]acetamide
CID 148766556
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
(4R,5S)-4,5-bis(hydroxymethyl)-2-methyloxolan-3-ol
CID 88976527
2-methyl-1-[3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]propan-1-one
CID 59169153

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol?
The IUPAC name of 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol (CID 159871651) is 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol.
What is the SMILES notation for 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol?
The canonical SMILES for 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol is CC(C)CC1OC(CO)C(CC(C)C)C(O)C1O.
What is the InChIKey of 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol?
The InChIKey is AVAJARVHTFEQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-8(2)5-10-12(7-15)18-11(6-9(3)4)14(17)13(10)16/h8-17H,5-7H2,1-4H3.
What are the key properties of 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol?
6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol has a molecular weight of 260.37 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol is sourced from PubChem (CID 159871651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).