(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid

C17H30O20S3 — CID 101483506

About (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 101483506) has the molecular formula C17H30O20S3 and a molecular weight of 650.61 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 101483506
• Molecular Formula: C17H30O20S3
• Molecular Weight: 650.61 g/mol
• Exact Mass: 650.05
• IUPAC Name: (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](CS(=O)(=O)O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C17H30O20S3/c1-29-11-12(30-2)14(31-3)17(36-13(11)15(18)19)35-9-7(6-38(20,21)22)10(37-40(26,27)28)16(32-4)34-8(9)5-33-39(23,24)25/h7-14,16-17H,5-6H2,1-4H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t7-,8+,9-,10+,11-,12-,13+,14+,16-,17+/m0/s1
• InChIKey: VUXLUYXQIWYBDK-RQKCPGJRSA-N
• XLogP: -2.89
• TPSA: 283.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid (CID 101483506) is (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](CS(=O)(=O)O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

The InChIKey is VUXLUYXQIWYBDK-RQKCPGJRSA-N. The full InChI is InChI=1S/C17H30O20S3/c1-29-11-12(30-2)14(31-3)17(36-13(11)15(18)19)35-9-7(6-38(20,21)22)10(37-40(26,27)28)16(32-4)34-8(9)5-33-39(23,24)25/h7-14,16-17H,5-6H2,1-4H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t7-,8+,9-,10+,11-,12-,13+,14+,16-,17+/m0/s1.

What are the key properties of (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 650.61 g/mol, XLogP of -2.89, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 101483506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).