(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

C21H32O11 — CID 66960662

IUPAC(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
SMILESOC[C@H]1O[C@@H](OC[C@H]2OC(O)(CCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H32O11/c22-9-12-14(23)16(25)18(27)20(31-12)30-10-13-15(24)17(26)19(28)21(29,32-13)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-20,22-29H,4,7-10H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21?/m1/s1
InChIKeyDWTZSDZMJLXEFB-JNUYBQMCSA-N
MW460.48 g/mol
LogP-3.00
Rot. Bonds8

About (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

(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 (PubChem CID 66960662) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66960662
Molecular FormulaC21H32O11
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name(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
SMILESOC[C@H]1O[C@@H](OC[C@H]2OC(O)(CCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H32O11/c22-9-12-14(23)16(25)18(27)20(31-12)30-10-13-15(24)17(26)19(28)21(29,32-13)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-20,22-29H,4,7-10H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21?/m1/s1
InChIKeyDWTZSDZMJLXEFB-JNUYBQMCSA-N
XLogP-3.00
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.48
LogP ≤ 5-3.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(2R,3R,4S,5S,6R)-2-(1-phenylethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 67215206
(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
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 171126940
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methoxy-5-phenylpentoxy)oxane-3,4,5-triol
CID 175108456
2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 59745013
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68537800
(2R,3R,4R,5S,6S)-2-(2-phenylethoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162882757

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1O[C@@H](OC[C@H]2OC(O)(CCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is DWTZSDZMJLXEFB-JNUYBQMCSA-N. The full InChI is InChI=1S/C21H32O11/c22-9-12-14(23)16(25)18(27)20(31-12)30-10-13-15(24)17(26)19(28)21(29,32-13)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-20,22-29H,4,7-10H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.48 g/mol, XLogP of -3.00, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66960662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).