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

C44H70O19 — CID 121354415

IUPAC[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1O[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)C(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
InChIInChI=1S/C44H70O19/c1-19(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/h19-34,43-44H,17-18H2,1-16H3/t27?,28?,29-,30-,31+,32?,33?,34+,43-,44+/m1/s1
InChIKeyKJXPQHZNBYQILT-JNTAEFIPSA-N
MW903.02 g/mol
LogP4.26
Rot. Bonds20

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

[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate (PubChem CID 121354415) has the molecular formula C44H70O19 and a molecular weight of 903.02 g/mol. Its IUPAC name is [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
PubChem CID121354415
Molecular FormulaC44H70O19
Molecular Weight903.02 g/mol
Exact Mass902.45
IUPAC Name[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1O[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)C(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
InChIInChI=1S/C44H70O19/c1-19(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/h19-34,43-44H,17-18H2,1-16H3/t27?,28?,29-,30-,31+,32?,33?,34+,43-,44+/m1/s1
InChIKeyKJXPQHZNBYQILT-JNTAEFIPSA-N
XLogP4.26
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methoxy]-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
CID 10328139
[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 118561907
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
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394
[(3R,4S)-4,5,6-triacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70959983
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101147891
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 170902589
[(3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 176624626
[(2R,5R)-4,5,6-triacetyloxy-3-[(4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134692375

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate (CID 121354415) is [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1O[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)C(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.
What is the InChIKey of [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?
The InChIKey is KJXPQHZNBYQILT-JNTAEFIPSA-N. The full InChI is InChI=1S/C44H70O19/c1-19(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/h19-34,43-44H,17-18H2,1-16H3/t27?,28?,29-,30-,31+,32?,33?,34+,43-,44+/m1/s1.
What are the key properties of [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate?
[(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate has a molecular weight of 903.02 g/mol, XLogP of 4.26, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-4,5,6-tris(2-methylpropanoyloxy)-3-[(2R,4S,5R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 121354415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).