2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol

C19H36O5 — CID 126702960

IUPAC2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol
SMILESCC(C)C1OC(COCC(C)C2(C)CCCCC2)C(O)C(O)C1O
InChIInChI=1S/C19H36O5/c1-12(2)18-17(22)16(21)15(20)14(24-18)11-23-10-13(3)19(4)8-6-5-7-9-19/h12-18,20-22H,5-11H2,1-4H3
InChIKeyXMZMZAOSJHTVNY-UHFFFAOYSA-N
MW344.49 g/mol
LogP2.12
Rot. Bonds6

About 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol

2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol (PubChem CID 126702960) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol
PubChem CID126702960
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol
SMILESCC(C)C1OC(COCC(C)C2(C)CCCCC2)C(O)C(O)C1O
InChIInChI=1S/C19H36O5/c1-12(2)18-17(22)16(21)15(20)14(24-18)11-23-10-13(3)19(4)8-6-5-7-9-19/h12-18,20-22H,5-11H2,1-4H3
InChIKeyXMZMZAOSJHTVNY-UHFFFAOYSA-N
XLogP2.12
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5R)-2-(2-methylpropoxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 118014534
2-ethyl-6-propan-2-yloxane-3,4,5-triol
CID 71288921
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
2-[[butyl(diethoxy)silyl]oxymethyl]-6-propan-2-yloxane-3,4,5-triol
CID 90351093
(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane
CID 160866518
8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol
CID 155158026
5-ethoxy-6-(hydroxymethyl)-2-propan-2-yloxane-3,4-diol
CID 134379068
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801
3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol
CID 139493099
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 155466297
2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile
CID 174087130
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 155466292

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol?
The IUPAC name of 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol (CID 126702960) is 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol?
The canonical SMILES for 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol is CC(C)C1OC(COCC(C)C2(C)CCCCC2)C(O)C(O)C1O.
What is the InChIKey of 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol?
The InChIKey is XMZMZAOSJHTVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-12(2)18-17(22)16(21)15(20)14(24-18)11-23-10-13(3)19(4)8-6-5-7-9-19/h12-18,20-22H,5-11H2,1-4H3.
What are the key properties of 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol?
2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol has a molecular weight of 344.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylcyclohexyl)propoxymethyl]-6-propan-2-yloxane-3,4,5-triol is sourced from PubChem (CID 126702960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).