deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate

C94H148O37 — CID 167700476

About deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate

deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate (PubChem CID 167700476) has the molecular formula C94H148O37 and a molecular weight of 1871.19 g/mol. Its IUPAC name is deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 167700476
• Molecular Formula: C94H148O37
• Molecular Weight: 1871.19 g/mol
• Exact Mass: 1869.98
• IUPAC Name: deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCC1OC(OC(=O)C(C)C)C(OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1O[C@@H]1OC(COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)C1OC(=O)C(C)C.Cc1cccc(COC2OC(COC(=O)C(C)C)[C@@H](O[C@@H]3OC(COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)C3OC(=O)C(C)C)[C@H](OC(=O)C(C)C)C2OC(=O)C(C)C)c1.[2H]CC
• InChI: InChI=1S/C48H72O18.C44H70O19.C2H6/c1-23(2)40(49)56-21-32-34(61-42(51)25(5)6)36(62-43(52)26(7)8)39(65-46(55)29(13)14)48(60-32)66-35-33(22-57-41(50)24(3)4)59-47(58-20-31-18-16-17-30(15)19-31)38(64-45(54)28(11)12)37(35)63-44(53)27(9)10;1-19(2)35(45)53-17-27-29(57-37(47)21(5)6)31(58-38(48)22(7)8)33(60-40(50)24(11)12)43(55-27)62-30-28(18-54-36(46)20(3)4)56-44(63-42(52)26(15)16)34(61-41(51)25(13)14)32(30)59-39(49)23(9)10;1-2/h16-19,23-29,32-39,47-48H,20-22H2,1-15H3;19-34,43-44H,17-18H2,1-16H3;1-2H3/t32?,33?,34-,35+,36-,37-,38?,39?,47?,48-;27?,28?,29-,30+,31-,32-,33?,34?,43-,44?;/m00./s1/i;;1D
• InChIKey: YHNRPTYWUAVXHK-SSJMTQEKSA-N
• XLogP: 10.87
• TPSA: 459.11 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 41
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.19
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate (CID 167700476) is deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1OC(OC(=O)C(C)C)C(OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1O[C@@H]1OC(COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)C1OC(=O)C(C)C.Cc1cccc(COC2OC(COC(=O)C(C)C)[C@@H](O[C@@H]3OC(COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)C3OC(=O)C(C)C)[C@H](OC(=O)C(C)C)C2OC(=O)C(C)C)c1.[2H]CC.

What is the InChIKey of deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?

The InChIKey is YHNRPTYWUAVXHK-SSJMTQEKSA-N. The full InChI is InChI=1S/C48H72O18.C44H70O19.C2H6/c1-23(2)40(49)56-21-32-34(61-42(51)25(5)6)36(62-43(52)26(7)8)39(65-46(55)29(13)14)48(60-32)66-35-33(22-57-41(50)24(3)4)59-47(58-20-31-18-16-17-30(15)19-31)38(64-45(54)28(11)12)37(35)63-44(53)27(9)10;1-19(2)35(45)53-17-27-29(57-37(47)21(5)6)31(58-38(48)22(7)8)33(60-40(50)24(11)12)43(55-27)62-30-28(18-54-36(46)20(3)4)56-44(63-42(52)26(15)16)34(61-41(51)25(13)14)32(30)59-39(49)23(9)10;1-2/h16-19,23-29,32-39,47-48H,20-22H2,1-15H3;19-34,43-44H,17-18H2,1-16H3;1-2H3/t32?,33?,34-,35+,36-,37-,38?,39?,47?,48-;27?,28?,29-,30+,31-,32-,33?,34?,43-,44?;/m00./s1/i;;1D.

What are the key properties of deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?

deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate has a molecular weight of 1871.19 g/mol, XLogP of 10.87, 41 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;[(3R,4S)-6-[(3-methylphenyl)methoxy]-4,5-bis(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate;[(3R,4S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2S,4S,5S)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 167700476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).