2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C16H29O14P — CID 59745473

About 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59745473) has the molecular formula C16H29O14P and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 59745473
• Molecular Formula: C16H29O14P
• Molecular Weight: 476.37 g/mol
• Exact Mass: 476.13
• IUPAC Name: 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC1OC(COP(=O)(O)OC2(C(=O)O)CC(O)C(C)C(C(O)C(O)CO)O2)C(O)C1O
• InChI: InChI=1S/C16H29O14P/c1-6-8(18)3-16(15(23)24,29-14(6)12(21)9(19)4-17)30-31(25,26)27-5-10-13(22)11(20)7(2)28-10/h6-14,17-22H,3-5H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: JGCMCLPDACNVKB-UHFFFAOYSA-N
• XLogP: -3.09
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59745473) is 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC1OC(COP(=O)(O)OC2(C(=O)O)CC(O)C(C)C(C(O)C(O)CO)O2)C(O)C1O.

What is the InChIKey of 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is JGCMCLPDACNVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O14P/c1-6-8(18)3-16(15(23)24,29-14(6)12(21)9(19)4-17)30-31(25,26)27-5-10-13(22)11(20)7(2)28-10/h6-14,17-22H,3-5H2,1-2H3,(H,23,24)(H,25,26).

What are the key properties of 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 476.37 g/mol, XLogP of -3.09, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59745473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).