2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid

C29H40O12 — CID 146662813

About 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid

2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 146662813) has the molecular formula C29H40O12 and a molecular weight of 580.63 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
• PubChem CID: 146662813
• Molecular Formula: C29H40O12
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
• SMILES: CCCC(=O)OC[C@H]1O[C@H](Oc2ccccc2C(=O)O)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
• InChI: InChI=1S/C29H40O12/c1-5-11-21(30)36-17-20-25(39-22(31)12-6-2)26(40-23(32)13-7-3)27(41-24(33)14-8-4)29(38-20)37-19-16-10-9-15-18(19)28(34)35/h9-10,15-16,20,25-27,29H,5-8,11-14,17H2,1-4H3,(H,34,35)/t20-,25-,26+,27-,29+/m1/s1
• InChIKey: VDQLJBREJPJNDH-NYZGRITNSA-N
• XLogP: 3.97
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?

The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid (CID 146662813) is 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid.

What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?

The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid is CCCC(=O)OC[C@H]1O[C@H](Oc2ccccc2C(=O)O)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.

What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?

The InChIKey is VDQLJBREJPJNDH-NYZGRITNSA-N. The full InChI is InChI=1S/C29H40O12/c1-5-11-21(30)36-17-20-25(39-22(31)12-6-2)26(40-23(32)13-7-3)27(41-24(33)14-8-4)29(38-20)37-19-16-10-9-15-18(19)28(34)35/h9-10,15-16,20,25-27,29H,5-8,11-14,17H2,1-4H3,(H,34,35)/t20-,25-,26+,27-,29+/m1/s1.

What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?

2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 580.63 g/mol, XLogP of 3.97, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 146662813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).