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

C23H36O11 — CID 66960559

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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66960559) has the molecular formula C23H36O11 and a molecular weight of 488.53 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 66960559
• Molecular Formula: C23H36O11
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.23
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(C)[C@@H](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
• InChI: 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-/m1/s1
• InChIKey: BJBQRBKVDPDSSD-NOYACFFWSA-N
• XLogP: -1.59
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66960559) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-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,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)[C@@H](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,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BJBQRBKVDPDSSD-NOYACFFWSA-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-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-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,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66960559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).