[(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate

C31H49NO11 — CID 160887246

IUPAC[(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate
SMILESCC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(C)(C)CC(C)(C)C#N)[C@@H](OC(C)=O)[C@H](C)[C@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C31H49NO11/c1-12-22-18(4)25(39-20(6)34)26(40-21(7)35)28(41-22)43-27-17(3)16(2)24(38-19(5)33)23(42-27)13-37-29(36)31(10,11)14-30(8,9)15-32/h16-18,22-28H,12-14H2,1-11H3/t16-,17-,18-,22-,23-,24+,25+,26-,27-,28-/m1/s1
InChIKeyDXDQVZCVCDWQRZ-ZZMJGWOXSA-N
MW611.73 g/mol
LogP4.08
Rot. Bonds11

About [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate

[(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate (PubChem CID 160887246) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate
PubChem CID160887246
Molecular FormulaC31H49NO11
Molecular Weight611.73 g/mol
Exact Mass611.33
IUPAC Name[(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate
SMILESCC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(C)(C)CC(C)(C)C#N)[C@@H](OC(C)=O)[C@H](C)[C@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C31H49NO11/c1-12-22-18(4)25(39-20(6)34)26(40-21(7)35)28(41-22)43-27-17(3)16(2)24(38-19(5)33)23(42-27)13-37-29(36)31(10,11)14-30(8,9)15-32/h16-18,22-28H,12-14H2,1-11H3/t16-,17-,18-,22-,23-,24+,25+,26-,27-,28-/m1/s1
InChIKeyDXDQVZCVCDWQRZ-ZZMJGWOXSA-N
XLogP4.08
TPSA156.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate 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

[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123634174
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(2R,4S,5S)-2-[(3S,4R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 167639301
[(3R,4S,6R)-5-acetyloxy-4-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 69031499
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
CID 58680353
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183
[(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 161248256

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate (CID 160887246) is [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate is CC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(C)(C)CC(C)(C)C#N)[C@@H](OC(C)=O)[C@H](C)[C@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate?
The InChIKey is DXDQVZCVCDWQRZ-ZZMJGWOXSA-N. The full InChI is InChI=1S/C31H49NO11/c1-12-22-18(4)25(39-20(6)34)26(40-21(7)35)28(41-22)43-27-17(3)16(2)24(38-19(5)33)23(42-27)13-37-29(36)31(10,11)14-30(8,9)15-32/h16-18,22-28H,12-14H2,1-11H3/t16-,17-,18-,22-,23-,24+,25+,26-,27-,28-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate?
[(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate has a molecular weight of 611.73 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl 4-cyano-2,2,4-trimethylpentanoate is sourced from PubChem (CID 160887246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).