(3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C46H74O31 — CID 155629886

About (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 155629886) has the molecular formula C46H74O31 and a molecular weight of 1123.07 g/mol. Its IUPAC name is (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 155629886
• Molecular Formula: C46H74O31
• Molecular Weight: 1123.07 g/mol
• Exact Mass: 1122.42
• IUPAC Name: (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: COC[C@H]1OC(C(=O)OC)[C@H](COC[C@H]2OC(C(=O)OC)[C@H](COC[C@H]3OC(C(=O)OC)[C@H](COC[C@H]4OC(C(=O)O)[C@H](COC[C@H]5OC(C(=O)OC)[C@H](COC)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O
• InChI: InChI=1S/C46H74O31/c1-63-7-17-27(47)34(54)24(75-38(17)43(59)65-3)14-69-8-18-28(48)33(53)23(73-37(18)42(57)58)13-70-10-20-30(50)35(55)26(76-40(20)45(61)67-5)16-72-11-21-31(51)36(56)25(77-41(21)46(62)68-6)15-71-9-19-29(49)32(52)22(12-64-2)74-39(19)44(60)66-4/h17-41,47-56H,7-16H2,1-6H3,(H,57,58)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?/m1/s1
• InChIKey: UMHRHFUZNMNNGC-PAULQSOOSA-N
• XLogP: -8.35
• TPSA: 446.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.07
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 155629886) is (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is COC[C@H]1OC(C(=O)OC)[C@H](COC[C@H]2OC(C(=O)OC)[C@H](COC[C@H]3OC(C(=O)OC)[C@H](COC[C@H]4OC(C(=O)O)[C@H](COC[C@H]5OC(C(=O)OC)[C@H](COC)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O.

What is the InChIKey of (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is UMHRHFUZNMNNGC-PAULQSOOSA-N. The full InChI is InChI=1S/C46H74O31/c1-63-7-17-27(47)34(54)24(75-38(17)43(59)65-3)14-69-8-18-28(48)33(53)23(73-37(18)42(57)58)13-70-10-20-30(50)35(55)26(76-40(20)45(61)67-5)16-72-11-21-31(51)36(56)25(77-41(21)46(62)68-6)15-71-9-19-29(49)32(52)22(12-64-2)74-39(19)44(60)66-4/h17-41,47-56H,7-16H2,1-6H3,(H,57,58)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?/m1/s1.

What are the key properties of (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1123.07 g/mol, XLogP of -8.35, 25 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155629886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).