1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol

C20H38O9 — CID 90087132

IUPAC1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol
SMILESCCCCOCC(O)COC1[C@H](OC)OCC(C)[C@H]1OCC(O)COCC1CO1
InChIInChI=1S/C20H38O9/c1-4-5-6-24-8-15(21)11-28-19-18(14(2)7-29-20(19)23-3)27-10-16(22)9-25-12-17-13-26-17/h14-22H,4-13H2,1-3H3/t14?,15?,16?,17?,18-,19?,20-/m1/s1
InChIKeyOYFCLFICQSWTRM-WXGAXUPLSA-N
MW422.52 g/mol
LogP0.35
Rot. Bonds16

About 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol

1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol (PubChem CID 90087132) has the molecular formula C20H38O9 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol
PubChem CID90087132
Molecular FormulaC20H38O9
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Name1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol
SMILESCCCCOCC(O)COC1[C@H](OC)OCC(C)[C@H]1OCC(O)COCC1CO1
InChIInChI=1S/C20H38O9/c1-4-5-6-24-8-15(21)11-28-19-18(14(2)7-29-20(19)23-3)27-10-16(22)9-25-12-17-13-26-17/h14-22H,4-13H2,1-3H3/t14?,15?,16?,17?,18-,19?,20-/m1/s1
InChIKeyOYFCLFICQSWTRM-WXGAXUPLSA-N
XLogP0.35
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
CID 158034991
1-[3-[2-hydroxy-3-(oxiran-2-ylmethoxymethoxy)propoxy]propoxy]-3-(3-methoxypropoxy)propan-2-ol
CID 175354226
CID 166063430
CID 166063430
1-(cyclopropylmethoxy)-3-(oxiran-2-ylmethoxy)propan-2-ol
CID 58856737
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 19926009
bis(1-methanidyloxy-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol);rutherfordium
CID 177273640
1-butoxy-3-(3-trimethoxysilylpropoxy)propan-2-ol;2-methoxyethanol;2-(2-methoxyethoxy)-3-(3-trimethoxysilylpropoxy)propan-1-ol;trimethoxy-[3-(oxiran-2-ylmethoxy)propyl]silane
CID 159937574
2-(pentoxymethyl)oxirane
CID 160890113
1-[3-(oxiran-2-yl)propoxy]butan-2-ol
CID 140851911
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol?
The IUPAC name of 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol (CID 90087132) is 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol?
The canonical SMILES for 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol is CCCCOCC(O)COC1[C@H](OC)OCC(C)[C@H]1OCC(O)COCC1CO1.
What is the InChIKey of 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol?
The InChIKey is OYFCLFICQSWTRM-WXGAXUPLSA-N. The full InChI is InChI=1S/C20H38O9/c1-4-5-6-24-8-15(21)11-28-19-18(14(2)7-29-20(19)23-3)27-10-16(22)9-25-12-17-13-26-17/h14-22H,4-13H2,1-3H3/t14?,15?,16?,17?,18-,19?,20-/m1/s1.
What are the key properties of 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol?
1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol has a molecular weight of 422.52 g/mol, XLogP of 0.35, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[(2R,4R)-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-2-methoxy-5-methyloxan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 90087132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).