1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone

C18H34O6 — CID 118595842

IUPAC1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone
SMILESCCCCOC[C@@]1(C(C)=O)OC[C@@H](OC(C)(C)O)C1OCCCC
InChIInChI=1S/C18H34O6/c1-6-8-10-21-13-18(14(3)19)16(22-11-9-7-2)15(12-23-18)24-17(4,5)20/h15-16,20H,6-13H2,1-5H3/t15-,16?,18+/m1/s1
InChIKeyKOBWYDYFRZMNBJ-AGPBCMBSSA-N
MW346.46 g/mol
LogP2.46
Rot. Bonds12

About 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone

1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone (PubChem CID 118595842) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone
PubChem CID118595842
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone
SMILESCCCCOC[C@@]1(C(C)=O)OC[C@@H](OC(C)(C)O)C1OCCCC
InChIInChI=1S/C18H34O6/c1-6-8-10-21-13-18(14(3)19)16(22-11-9-7-2)15(12-23-18)24-17(4,5)20/h15-16,20H,6-13H2,1-5H3/t15-,16?,18+/m1/s1
InChIKeyKOBWYDYFRZMNBJ-AGPBCMBSSA-N
XLogP2.46
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(5R)-4-butoxy-5-(butoxymethyl)-5-ethyloxolan-3-yl] acetate
CID 70985270
[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102325486
1-butoxybutane;propan-2-one
CID 18424800
acetic acid;1-butoxybutane
CID 22256220
(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 122453429
[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 88576267
1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
2-methyl-2-(pentoxymethyl)oxirane
CID 23468435
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70331613
butyl 2-(3-cyclopentyloxypropyl)oxirane-2-carboxylate
CID 54421936

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone?
The IUPAC name of 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone (CID 118595842) is 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone is CCCCOC[C@@]1(C(C)=O)OC[C@@H](OC(C)(C)O)C1OCCCC.
What is the InChIKey of 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone?
The InChIKey is KOBWYDYFRZMNBJ-AGPBCMBSSA-N. The full InChI is InChI=1S/C18H34O6/c1-6-8-10-21-13-18(14(3)19)16(22-11-9-7-2)15(12-23-18)24-17(4,5)20/h15-16,20H,6-13H2,1-5H3/t15-,16?,18+/m1/s1.
What are the key properties of 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone?
1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 2.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone is sourced from PubChem (CID 118595842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).