[(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate

C31H48O14S — CID 172883303

About [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate (PubChem CID 172883303) has the molecular formula C31H48O14S and a molecular weight of 676.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
• PubChem CID: 172883303
• Molecular Formula: C31H48O14S
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.28
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
• SMILES: CC1=C(CCc2ccoc2)C2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)C2CC1
• InChI: InChI=1S/C31H48O14S/c1-16-5-8-21-30(2,3)22(9-11-31(21,4)18(16)7-6-17-10-12-40-14-17)43-29-27(44-28-25(36)23(34)19(33)15-41-28)26(45-46(37,38)39)24(35)20(13-32)42-29/h10,12,14,19-29,32-36H,5-9,11,13,15H2,1-4H3,(H,37,38,39)/t19-,20-,21?,22+,23+,24-,25-,26+,27-,28+,29+,31?/m1/s1
• InChIKey: RHTKXMAHFUYGRK-DEMWXOTISA-N
• XLogP: 1.24
• TPSA: 214.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate (CID 172883303) is [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate is CC1=C(CCc2ccoc2)C2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)C2CC1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

The InChIKey is RHTKXMAHFUYGRK-DEMWXOTISA-N. The full InChI is InChI=1S/C31H48O14S/c1-16-5-8-21-30(2,3)22(9-11-31(21,4)18(16)7-6-17-10-12-40-14-17)43-29-27(44-28-25(36)23(34)19(33)15-41-28)26(45-46(37,38)39)24(35)20(13-32)42-29/h10,12,14,19-29,32-36H,5-9,11,13,15H2,1-4H3,(H,37,38,39)/t19-,20-,21?,22+,23+,24-,25-,26+,27-,28+,29+,31?/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

[(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate has a molecular weight of 676.78 g/mol, XLogP of 1.24, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[[(2S)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 172883303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).