(2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol

C42H46O8 — CID 101162331

IUPAC(2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol
SMILESOC[C@@H](OCc1ccccc1)[C@@H](COCC#CC#CCOC[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H46O8/c43-27-39(47-29-35-17-7-3-8-18-35)41(49-31-37-21-11-5-12-22-37)33-45-25-15-1-2-16-26-46-34-42(50-32-38-23-13-6-14-24-38)40(28-44)48-30-36-19-9-4-10-20-36/h3-14,17-24,39-44H,25-34H2/t39-,40-,41-,42-/m1/s1
InChIKeyNHRJCKKPBRDDBP-BMGLKWEPSA-N
MW678.82 g/mol
LogP5.35
Rot. Bonds22

About (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol

(2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol (PubChem CID 101162331) has the molecular formula C42H46O8 and a molecular weight of 678.82 g/mol. Its IUPAC name is (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol.

Molecular Properties

Compound Name(2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol
PubChem CID101162331
Molecular FormulaC42H46O8
Molecular Weight678.82 g/mol
Exact Mass678.32
IUPAC Name(2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol
SMILESOC[C@@H](OCc1ccccc1)[C@@H](COCC#CC#CCOC[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H46O8/c43-27-39(47-29-35-17-7-3-8-18-35)41(49-31-37-21-11-5-12-22-37)33-45-25-15-1-2-16-26-46-34-42(50-32-38-23-13-6-14-24-38)40(28-44)48-30-36-19-9-4-10-20-36/h3-14,17-24,39-44H,25-34H2/t39-,40-,41-,42-/m1/s1
InChIKeyNHRJCKKPBRDDBP-BMGLKWEPSA-N
XLogP5.35
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol 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,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol
CID 158026470
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile
CID 142485430
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol?
The IUPAC name of (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol (CID 101162331) is (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol.
What is the SMILES notation for (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol?
The canonical SMILES for (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol is OC[C@@H](OCc1ccccc1)[C@@H](COCC#CC#CCOC[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol?
The InChIKey is NHRJCKKPBRDDBP-BMGLKWEPSA-N. The full InChI is InChI=1S/C42H46O8/c43-27-39(47-29-35-17-7-3-8-18-35)41(49-31-37-21-11-5-12-22-37)33-45-25-15-1-2-16-26-46-34-42(50-32-38-23-13-6-14-24-38)40(28-44)48-30-36-19-9-4-10-20-36/h3-14,17-24,39-44H,25-34H2/t39-,40-,41-,42-/m1/s1.
What are the key properties of (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol?
(2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol has a molecular weight of 678.82 g/mol, XLogP of 5.35, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol is sourced from PubChem (CID 101162331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).