2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol

C19H30O6 — CID 23403378

IUPAC2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol
SMILESCc1c(C(C)C)cc(OC2OC(CO)C(O)C(O)C2O)cc1C(C)C
InChIInChI=1S/C19H30O6/c1-9(2)13-6-12(7-14(10(3)4)11(13)5)24-19-18(23)17(22)16(21)15(8-20)25-19/h6-7,9-10,15-23H,8H2,1-5H3
InChIKeyMDCZZDNSPFEYMY-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.42
Rot. Bonds5

About 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol (PubChem CID 23403378) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol
PubChem CID23403378
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol
SMILESCc1c(C(C)C)cc(OC2OC(CO)C(O)C(O)C2O)cc1C(C)C
InChIInChI=1S/C19H30O6/c1-9(2)13-6-12(7-14(10(3)4)11(13)5)24-19-18(23)17(22)16(21)15(8-20)25-19/h6-7,9-10,15-23H,8H2,1-5H3
InChIKeyMDCZZDNSPFEYMY-UHFFFAOYSA-N
XLogP1.42
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 85395906
2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 162907437
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-2-propan-2-ylphenoxy]oxane-3,4,5-triol
CID 10882011
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
(2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163083942
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol (CID 23403378) is 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol is Cc1c(C(C)C)cc(OC2OC(CO)C(O)C(O)C2O)cc1C(C)C.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol?
The InChIKey is MDCZZDNSPFEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-9(2)13-6-12(7-14(10(3)4)11(13)5)24-19-18(23)17(22)16(21)15(8-20)25-19/h6-7,9-10,15-23H,8H2,1-5H3.
What are the key properties of 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol has a molecular weight of 354.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 23403378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).