sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate

C16H21NaO12S — CID 23682600

About sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate

sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate (PubChem CID 23682600) has the molecular formula C16H21NaO12S and a molecular weight of 460.39 g/mol. Its IUPAC name is sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate
• PubChem CID: 23682600
• Molecular Formula: C16H21NaO12S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.07
• IUPAC Name: sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate
• SMILES: O=C(O)[C@@]1(OCc2ccccc2)C[C@@H](O)[C@@H](O)[C@@H](C(O)[C@H](CO)OS(=O)(=O)[O-])O1.[Na+]
• InChI: InChI=1S/C16H22O12S.Na/c17-7-11(28-29(23,24)25)13(20)14-12(19)10(18)6-16(27-14,15(21)22)26-8-9-4-2-1-3-5-9;/h1-5,10-14,17-20H,6-8H2,(H,21,22)(H,23,24,25);/q;+1/p-1/t10-,11+,12-,13?,14+,16-;/m1./s1
• InChIKey: GPEKTQRRSJGQML-AOQDTNEKSA-M
• XLogP: -5.30
• TPSA: 203.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate?

The IUPAC name of sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate (CID 23682600) is sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate.

What is the SMILES notation for sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate?

The canonical SMILES for sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate is O=C(O)[C@@]1(OCc2ccccc2)C[C@@H](O)[C@@H](O)[C@@H](C(O)[C@H](CO)OS(=O)(=O)[O-])O1.[Na+].

What is the InChIKey of sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate?

The InChIKey is GPEKTQRRSJGQML-AOQDTNEKSA-M. The full InChI is InChI=1S/C16H22O12S.Na/c17-7-11(28-29(23,24)25)13(20)14-12(19)10(18)6-16(27-14,15(21)22)26-8-9-4-2-1-3-5-9;/h1-5,10-14,17-20H,6-8H2,(H,21,22)(H,23,24,25);/q;+1/p-1/t10-,11+,12-,13?,14+,16-;/m1./s1.

What are the key properties of sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate?

sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate has a molecular weight of 460.39 g/mol, XLogP of -5.30, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S)-1-[(2S,3R,4R,6R)-6-carboxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]-1,3-dihydroxypropan-2-yl] sulfate is sourced from PubChem (CID 23682600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).