(2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H24O8 — CID 38357229

IUPAC(2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCc1c(O)ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1CO
InChIInChI=1S/C16H24O8/c1-2-3-8-9(6-17)11(5-4-10(8)19)23-16-15(22)14(21)13(20)12(7-18)24-16/h4-5,12-22H,2-3,6-7H2,1H3/t12-,13+,14+,15-,16+/m0/s1
InChIKeyNASYVOUZAPPGAE-CQJMVSDSSA-N
MW344.36 g/mol
LogP-0.98
Rot. Bonds6

About (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 38357229) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID38357229
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCc1c(O)ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1CO
InChIInChI=1S/C16H24O8/c1-2-3-8-9(6-17)11(5-4-10(8)19)23-16-15(22)14(21)13(20)12(7-18)24-16/h4-5,12-22H,2-3,6-7H2,1H3/t12-,13+,14+,15-,16+/m0/s1
InChIKeyNASYVOUZAPPGAE-CQJMVSDSSA-N
XLogP-0.98
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162936765
2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78190001
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
CID 175319067

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 38357229) is (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCc1c(O)ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1CO.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NASYVOUZAPPGAE-CQJMVSDSSA-N. The full InChI is InChI=1S/C16H24O8/c1-2-3-8-9(6-17)11(5-4-10(8)19)23-16-15(22)14(21)13(20)12(7-18)24-16/h4-5,12-22H,2-3,6-7H2,1H3/t12-,13+,14+,15-,16+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 344.36 g/mol, XLogP of -0.98, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[4-hydroxy-2-(hydroxymethyl)-3-propylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 38357229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).