(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol

C13H26O3 — CID 167593044

IUPAC(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
SMILESCCCCOCC1O[C@H](C)[C@@H](C)C(C)[C@@H]1O
InChIInChI=1S/C13H26O3/c1-5-6-7-15-8-12-13(14)10(3)9(2)11(4)16-12/h9-14H,5-8H2,1-4H3/t9-,10?,11+,12?,13-/m0/s1
InChIKeyULSJFDVKZJIYFU-PTEKRPQWSA-N
MW230.35 g/mol
LogP2.22
Rot. Bonds5

About (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol

(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol (PubChem CID 167593044) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol.

Molecular Properties

Compound Name(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
PubChem CID167593044
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
SMILESCCCCOCC1O[C@H](C)[C@@H](C)C(C)[C@@H]1O
InChIInChI=1S/C13H26O3/c1-5-6-7-15-8-12-13(14)10(3)9(2)11(4)16-12/h9-14H,5-8H2,1-4H3/t9-,10?,11+,12?,13-/m0/s1
InChIKeyULSJFDVKZJIYFU-PTEKRPQWSA-N
XLogP2.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
(2R,3S,4S,5R,6R)-2-ethyl-4,5,6-trimethyloxan-3-ol
CID 163662834
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 122537677
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(3R,4R,6S)-2,4,5,6-tetramethyloxan-3-ol
CID 91529675
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol?
The IUPAC name of (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol (CID 167593044) is (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol.
What is the SMILES notation for (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol?
The canonical SMILES for (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol is CCCCOCC1O[C@H](C)[C@@H](C)C(C)[C@@H]1O.
What is the InChIKey of (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol?
The InChIKey is ULSJFDVKZJIYFU-PTEKRPQWSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-6-7-15-8-12-13(14)10(3)9(2)11(4)16-12/h9-14H,5-8H2,1-4H3/t9-,10?,11+,12?,13-/m0/s1.
What are the key properties of (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol?
(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol has a molecular weight of 230.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol is sourced from PubChem (CID 167593044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).