methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C19H30O9S — CID 10906189

About methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10906189) has the molecular formula C19H30O9S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 10906189
• Molecular Formula: C19H30O9S
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.16
• IUPAC Name: methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H](S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)[C@H]2O[C@]1(OC)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C19H30O9S/c1-17(2)9-5-6-18(17,10(20)7-9)8-29(24,25)14-11(16(23)26-3)19(27-4)15(22)12(21)13(14)28-19/h9-15,20-22H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,18-,19+/m1/s1
• InChIKey: VTDXTVJSPCCEHQ-GXCNVITRSA-N
• XLogP: -0.78
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 10906189) is methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H](S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)[C@H]2O[C@]1(OC)[C@H](O)[C@@H]2O.

What is the InChIKey of methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VTDXTVJSPCCEHQ-GXCNVITRSA-N. The full InChI is InChI=1S/C19H30O9S/c1-17(2)9-5-6-18(17,10(20)7-9)8-29(24,25)14-11(16(23)26-3)19(27-4)15(22)12(21)13(14)28-19/h9-15,20-22H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,18-,19+/m1/s1.

What are the key properties of methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 434.51 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10906189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).