[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate

C53H68O11 — CID 70905905

IUPAC[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCC)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C53H68O11/c1-5-7-13-31-47(55)56-36-44-38(3)48(58-32-40-22-14-9-15-23-40)51(61-35-43-28-20-12-21-29-43)53(62-44)64-52-39(4)49(59-33-41-24-16-10-17-25-41)50(60-34-42-26-18-11-19-27-42)45(63-52)37-57-46(54)30-8-6-2/h9-12,14-29,38-39,44-45,48-53H,5-8,13,30-37H2,1-4H3/t38-,39?,44?,45?,48+,49?,50-,51?,52-,53-/m1/s1
InChIKeyVOCVXHLDSHNBME-NUHPPZRPSA-N
MW881.12 g/mol
LogP9.92
Rot. Bonds25

About [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate

[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate (PubChem CID 70905905) has the molecular formula C53H68O11 and a molecular weight of 881.12 g/mol. Its IUPAC name is [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
PubChem CID70905905
Molecular FormulaC53H68O11
Molecular Weight881.12 g/mol
Exact Mass880.48
IUPAC Name[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCC)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C53H68O11/c1-5-7-13-31-47(55)56-36-44-38(3)48(58-32-40-22-14-9-15-23-40)51(61-35-43-28-20-12-21-29-43)53(62-44)64-52-39(4)49(59-33-41-24-16-10-17-25-41)50(60-34-42-26-18-11-19-27-42)45(63-52)37-57-46(54)30-8-6-2/h9-12,14-29,38-39,44-45,48-53H,5-8,13,30-37H2,1-4H3/t38-,39?,44?,45?,48+,49?,50-,51?,52-,53-/m1/s1
InChIKeyVOCVXHLDSHNBME-NUHPPZRPSA-N
XLogP9.92
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.12
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate 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,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(hexadecanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl hexadecanoate
CID 46894371
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70905902
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546208
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate
CID 89005949
sodium [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4-[(2S)-2-methyloctadecanoyl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-[[(2S)-2-methylicosanoyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] sulfate
CID 24786771
[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate
CID 11237803
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 56595179

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate?
The IUPAC name of [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate (CID 70905905) is [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate?
The canonical SMILES for [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate is CCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCC)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate?
The InChIKey is VOCVXHLDSHNBME-NUHPPZRPSA-N. The full InChI is InChI=1S/C53H68O11/c1-5-7-13-31-47(55)56-36-44-38(3)48(58-32-40-22-14-9-15-23-40)51(61-35-43-28-20-12-21-29-43)53(62-44)64-52-39(4)49(59-33-41-24-16-10-17-25-41)50(60-34-42-26-18-11-19-27-42)45(63-52)37-57-46(54)30-8-6-2/h9-12,14-29,38-39,44-45,48-53H,5-8,13,30-37H2,1-4H3/t38-,39?,44?,45?,48+,49?,50-,51?,52-,53-/m1/s1.
What are the key properties of [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate?
[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate has a molecular weight of 881.12 g/mol, XLogP of 9.92, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate is sourced from PubChem (CID 70905905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).