2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane

C24H50O12 — CID 159395031

IUPAC2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
SMILESC.C.C.C.C.C.OCC1OC(Oc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(O)C(O)C1O
InChIInChI=1S/C18H26O12.6CH4/c19-5-9-11(21)13(23)15(25)17(29-9)27-7-1-2-8(4-3-7)28-18-16(26)14(24)12(22)10(6-20)30-18;;;;;;/h1-4,9-26H,5-6H2;6*1H4
InChIKeyLMPHESMPDQNTGP-UHFFFAOYSA-N
MW530.65 g/mol
LogP-0.14
Rot. Bonds6

About 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane

2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane (PubChem CID 159395031) has the molecular formula C24H50O12 and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
PubChem CID159395031
Molecular FormulaC24H50O12
Molecular Weight530.65 g/mol
Exact Mass530.33
IUPAC Name2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
SMILESC.C.C.C.C.C.OCC1OC(Oc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(O)C(O)C1O
InChIInChI=1S/C18H26O12.6CH4/c19-5-9-11(21)13(23)15(25)17(29-9)27-7-1-2-8(4-3-7)28-18-16(26)14(24)12(22)10(6-20)30-18;;;;;;/h1-4,9-26H,5-6H2;6*1H4
InChIKeyLMPHESMPDQNTGP-UHFFFAOYSA-N
XLogP-0.14
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 5-0.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane?
The IUPAC name of 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane (CID 159395031) is 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane is C.C.C.C.C.C.OCC1OC(Oc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane?
The InChIKey is LMPHESMPDQNTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O12.6CH4/c19-5-9-11(21)13(23)15(25)17(29-9)27-7-1-2-8(4-3-7)28-18-16(26)14(24)12(22)10(6-20)30-18;;;;;;/h1-4,9-26H,5-6H2;6*1H4.
What are the key properties of 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane?
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane has a molecular weight of 530.65 g/mol, XLogP of -0.14, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane is sourced from PubChem (CID 159395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).