2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane

C36H56O18 — CID 158529895

IUPAC2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane
SMILESC.CCc1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(C)c1.Cc1cc(CO)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H32O11.C14H20O7.CH4/c1-3-10-4-5-11(9(2)6-10)29-20-18(28)16(26)19(13(8-23)31-20)32-21-17(27)15(25)14(24)12(7-22)30-21;1-7-4-8(5-15)2-3-9(7)20-14-13(19)12(18)11(17)10(6-16)21-14;/h4-6,12-28H,3,7-8H2,1-2H3;2-4,10-19H,5-6H2,1H3;1H4
InChIKeyHNFSAWMWNRGTAL-UHFFFAOYSA-N
MW776.83 g/mol
LogP-3.14
Rot. Bonds11

About 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane

2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane (PubChem CID 158529895) has the molecular formula C36H56O18 and a molecular weight of 776.83 g/mol. Its IUPAC name is 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane.

Molecular Properties

Compound Name2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane
PubChem CID158529895
Molecular FormulaC36H56O18
Molecular Weight776.83 g/mol
Exact Mass776.35
IUPAC Name2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane
SMILESC.CCc1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(C)c1.Cc1cc(CO)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H32O11.C14H20O7.CH4/c1-3-10-4-5-11(9(2)6-10)29-20-18(28)16(26)19(13(8-23)31-20)32-21-17(27)15(25)14(24)12(7-22)30-21;1-7-4-8(5-15)2-3-9(7)20-14-13(19)12(18)11(17)10(6-16)21-14;/h4-6,12-28H,3,7-8H2,1-2H3;2-4,10-19H,5-6H2,1H3;1H4
InChIKeyHNFSAWMWNRGTAL-UHFFFAOYSA-N
XLogP-3.14
TPSA298.14 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.83
LogP ≤ 5-3.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane with MolForge

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Related Compounds

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121257699
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-[4-ethyl-2-(methylamino)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145396390
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
ethyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
CID 71765492
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-octylphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749339
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341
ethanol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 68787195
(2S,3S,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane
CID 167665041

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane?
The IUPAC name of 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane (CID 158529895) is 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane.
What is the SMILES notation for 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane?
The canonical SMILES for 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane is C.CCc1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(C)c1.Cc1cc(CO)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane?
The InChIKey is HNFSAWMWNRGTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O11.C14H20O7.CH4/c1-3-10-4-5-11(9(2)6-10)29-20-18(28)16(26)19(13(8-23)31-20)32-21-17(27)15(25)14(24)12(7-22)30-21;1-7-4-8(5-15)2-3-9(7)20-14-13(19)12(18)11(17)10(6-16)21-14;/h4-6,12-28H,3,7-8H2,1-2H3;2-4,10-19H,5-6H2,1H3;1H4.
What are the key properties of 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane?
2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane has a molecular weight of 776.83 g/mol, XLogP of -3.14, 11 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane is sourced from PubChem (CID 158529895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).