(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol

C18H28O7 — CID 175108456

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol
SMILESCOC(CCCCc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H28O7/c1-23-14(10-6-5-9-12-7-3-2-4-8-12)25-18-17(22)16(21)15(20)13(11-19)24-18/h2-4,7-8,13-22H,5-6,9-11H2,1H3/t13-,14?,15-,16+,17-,18+/m1/s1
InChIKeyDJLHBRARXYIRSS-XHLLLEBJSA-N
MW356.42 g/mol
LogP0.19
Rot. Bonds9

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol (PubChem CID 175108456) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol
PubChem CID175108456
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol
SMILESCOC(CCCCc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H28O7/c1-23-14(10-6-5-9-12-7-3-2-4-8-12)25-18-17(22)16(21)15(20)13(11-19)24-18/h2-4,7-8,13-22H,5-6,9-11H2,1H3/t13-,14?,15-,16+,17-,18+/m1/s1
InChIKeyDJLHBRARXYIRSS-XHLLLEBJSA-N
XLogP0.19
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 59745013
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 86279471
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
(2R,3R,4S,5S,6R)-2-benzhydryloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101271138
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(3R,4S,5S,6R)-2-(3-phenylpropyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 66960662
(2R,3R,4S,5R,6R)-2-[1,3-bis[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101449850
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol (CID 175108456) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol is COC(CCCCc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol?
The InChIKey is DJLHBRARXYIRSS-XHLLLEBJSA-N. The full InChI is InChI=1S/C18H28O7/c1-23-14(10-6-5-9-12-7-3-2-4-8-12)25-18-17(22)16(21)15(20)13(11-19)24-18/h2-4,7-8,13-22H,5-6,9-11H2,1H3/t13-,14?,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol has a molecular weight of 356.42 g/mol, XLogP of 0.19, 9 rotatable bonds, 4 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-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol is sourced from PubChem (CID 175108456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).