[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate

C12H22O12S — CID 15604509

About [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate

[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate (PubChem CID 15604509) has the molecular formula C12H22O12S and a molecular weight of 390.36 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 15604509
• Molecular Formula: C12H22O12S
• Molecular Weight: 390.36 g/mol
• Exact Mass: 390.08
• IUPAC Name: [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate
• SMILES: C[C@@H]1OC(O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C12H22O12S/c1-3-5(13)10(8(16)11(17)21-3)23-12-7(15)6(14)9(4(2)22-12)24-25(18,19)20/h3-17H,1-2H3,(H,18,19,20)/t3-,4-,5+,6-,7-,8-,9+,10+,11?,12-/m0/s1
• InChIKey: DYFJJHKSUBGEND-KQVYIQFJSA-N
• XLogP: -3.51
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	390.36
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate (CID 15604509) is [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate is C[C@@H]1OC(O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate?

The InChIKey is DYFJJHKSUBGEND-KQVYIQFJSA-N. The full InChI is InChI=1S/C12H22O12S/c1-3-5(13)10(8(16)11(17)21-3)23-12-7(15)6(14)9(4(2)22-12)24-25(18,19)20/h3-17H,1-2H3,(H,18,19,20)/t3-,4-,5+,6-,7-,8-,9+,10+,11?,12-/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate?

[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate has a molecular weight of 390.36 g/mol, XLogP of -3.51, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 15604509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).