(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol

C21H36O11 — CID 100915993

About (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol (PubChem CID 100915993) has the molecular formula C21H36O11 and a molecular weight of 464.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 100915993
• Molecular Formula: C21H36O11
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.23
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
• SMILES: CC1(C)C2C[C@H](O)C1(C)[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2
• InChI: InChI=1S/C21H36O11/c1-19(2)9-4-11(23)20(19,3)12(5-9)32-17-15(26)14(25)13(24)10(31-17)6-29-18-16(27)21(28,7-22)8-30-18/h9-18,22-28H,4-8H2,1-3H3/t9?,10-,11+,12-,13-,14+,15-,16+,17+,18-,20?,21-/m1/s1
• InChIKey: JINZYQSQAWEYDT-ICUZUCCSSA-N
• XLogP: -2.55
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol (CID 100915993) is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol is CC1(C)C2C[C@H](O)C1(C)[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol?

The InChIKey is JINZYQSQAWEYDT-ICUZUCCSSA-N. The full InChI is InChI=1S/C21H36O11/c1-19(2)9-4-11(23)20(19,3)12(5-9)32-17-15(26)14(25)13(24)10(31-17)6-29-18-16(27)21(28,7-22)8-30-18/h9-18,22-28H,4-8H2,1-3H3/t9?,10-,11+,12-,13-,14+,15-,16+,17+,18-,20?,21-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol has a molecular weight of 464.51 g/mol, XLogP of -2.55, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 100915993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).