(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H36O11 — CID 71719680

IUPAC(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)C(O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C23H36O11/c1-23(2,3)20(11-7-5-4-6-8-11)34-22-19(30)17(28)15(26)13(33-22)10-31-21-18(29)16(27)14(25)12(9-24)32-21/h4-8,12-22,24-30H,9-10H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-,20?,21+,22-/m0/s1
InChIKeyBJBQRBKVDPDSSD-BQUPAXONSA-N
MW488.53 g/mol
LogP-1.59
Rot. Bonds7

About (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71719680) has the molecular formula C23H36O11 and a molecular weight of 488.53 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71719680
Molecular FormulaC23H36O11
Molecular Weight488.53 g/mol
Exact Mass488.23
IUPAC Name(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)C(O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C23H36O11/c1-23(2,3)20(11-7-5-4-6-8-11)34-22-19(30)17(28)15(26)13(33-22)10-31-21-18(29)16(27)14(25)12(9-24)32-21/h4-8,12-22,24-30H,9-10H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-,20?,21+,22-/m0/s1
InChIKeyBJBQRBKVDPDSSD-BQUPAXONSA-N
XLogP-1.59
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.53
LogP ≤ 5-1.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71719680) is (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)C(O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BJBQRBKVDPDSSD-BQUPAXONSA-N. The full InChI is InChI=1S/C23H36O11/c1-23(2,3)20(11-7-5-4-6-8-11)34-22-19(30)17(28)15(26)13(33-22)10-31-21-18(29)16(27)14(25)12(9-24)32-21/h4-8,12-22,24-30H,9-10H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-,20?,21+,22-/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 488.53 g/mol, XLogP of -1.59, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(2,2-dimethyl-1-phenylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71719680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).