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

C15H22O7 — CID 175319067

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
SMILESCCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C15H22O7/c1-2-3-8-4-9(17)6-10(5-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h4-6,11-20H,2-3,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyPBGYRFSIPGTTRB-UXXRCYHCSA-N
MW314.33 g/mol
LogP-0.48
Rot. Bonds5

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol (PubChem CID 175319067) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
PubChem CID175319067
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
SMILESCCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C15H22O7/c1-2-3-8-4-9(17)6-10(5-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h4-6,11-20H,2-3,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyPBGYRFSIPGTTRB-UXXRCYHCSA-N
XLogP-0.48
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
2-[3-hydroxy-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85446955
2-[6-[4-[2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxyphenyl]ethyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134310022
(2S,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163083942
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2S,4S,5S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163187438
(2R,3R,4R,5S,6S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51418060
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
methyl (E)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 11222008
methyl 3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163042870
propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54084062

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol (CID 175319067) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol is CCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol?
The InChIKey is PBGYRFSIPGTTRB-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H22O7/c1-2-3-8-4-9(17)6-10(5-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h4-6,11-20H,2-3,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol has a molecular weight of 314.33 g/mol, XLogP of -0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 175319067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).