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

C47H78O31 — CID 158793828

About (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 158793828) has the molecular formula C47H78O31 and a molecular weight of 1139.11 g/mol. Its IUPAC name is (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 158793828
• Molecular Formula: C47H78O31
• Molecular Weight: 1139.11 g/mol
• Exact Mass: 1138.45
• IUPAC Name: (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@H]1OC(C(=O)OC)[C@H](COC[C@H]2OC(C(=O)O)[C@H](COC[C@H]3OC(C(=O)OC)[C@H](COC)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O.COC[C@H]1OC(C(=O)O)[C@H](COC[C@H]2OC(C(=O)OC)[C@H](COC)[C@@H](O)C2O)[C@@H](O)C1O
• InChI: InChI=1S/C28H46O18.C19H32O13/c1-5-14-20(32)19(31)13(25(44-14)28(38)41-4)8-43-9-15-21(33)18(30)12(23(45-15)26(35)36)7-42-10-16-22(34)17(29)11(6-39-2)24(46-16)27(37)40-3;1-27-4-8-12(20)15(23)11(32-17(8)19(26)29-3)7-30-5-9-13(21)14(22)10(6-28-2)31-16(9)18(24)25/h11-25,29-34H,5-10H2,1-4H3,(H,35,36);8-17,20-23H,4-7H2,1-3H3,(H,24,25)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21?,22?,23?,24?,25?;8-,9-,10-,11-,12-,13-,14?,15?,16?,17?/m11/s1
• InChIKey: ISPQLPUMLKXNAD-VOCBSPROSA-N
• XLogP: -7.41
• TPSA: 457.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.11
LogP ≤ 5	-7.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 158793828) is (3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CC[C@H]1OC(C(=O)OC)[C@H](COC[C@H]2OC(C(=O)O)[C@H](COC[C@H]3OC(C(=O)OC)[C@H](COC)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O.COC[C@H]1OC(C(=O)O)[C@H](COC[C@H]2OC(C(=O)OC)[C@H](COC)[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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is ISPQLPUMLKXNAD-VOCBSPROSA-N. The full InChI is InChI=1S/C28H46O18.C19H32O13/c1-5-14-20(32)19(31)13(25(44-14)28(38)41-4)8-43-9-15-21(33)18(30)12(23(45-15)26(35)36)7-42-10-16-22(34)17(29)11(6-39-2)24(46-16)27(37)40-3;1-27-4-8-12(20)15(23)11(32-17(8)19(26)29-3)7-30-5-9-13(21)14(22)10(6-28-2)31-16(9)18(24)25/h11-25,29-34H,5-10H2,1-4H3,(H,35,36);8-17,20-23H,4-7H2,1-3H3,(H,24,25)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21?,22?,23?,24?,25?;8-,9-,10-,11-,12-,13-,14?,15?,16?,17?/m11/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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1139.11 g/mol, XLogP of -7.41, 24 rotatable bonds, 12 hydrogen bond donors, and 29 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]-4,5-dihydroxy-6-(methoxymethyl)oxane-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-ethyl-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158793828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).