[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate

C44H70Cl3NO10 — CID 101107967

IUPAC[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC(O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C44H70Cl3NO10/c1-3-5-7-9-11-13-14-16-18-20-25-29-36(49)55-34(28-24-19-17-15-12-10-8-6-4-2)30-37(50)57-40-38(48-43(52)54-32-44(45,46)47)41(51)56-35-31-53-42(58-39(35)40)33-26-22-21-23-27-33/h21-23,26-27,34-35,38-42,51H,3-20,24-25,28-32H2,1-2H3,(H,48,52)/t34-,35-,38-,39-,40-,41?,42?/m1/s1
InChIKeyWIDRLLOJPYYORC-AQOOBAPISA-N
MW879.40 g/mol
LogP11.12
Rot. Bonds29

About [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 101107967) has the molecular formula C44H70Cl3NO10 and a molecular weight of 879.40 g/mol. Its IUPAC name is [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
PubChem CID101107967
Molecular FormulaC44H70Cl3NO10
Molecular Weight879.40 g/mol
Exact Mass877.41
IUPAC Name[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC(O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C44H70Cl3NO10/c1-3-5-7-9-11-13-14-16-18-20-25-29-36(49)55-34(28-24-19-17-15-12-10-8-6-4-2)30-37(50)57-40-38(48-43(52)54-32-44(45,46)47)41(51)56-35-31-53-42(58-39(35)40)33-26-22-21-23-27-33/h21-23,26-27,34-35,38-42,51H,3-20,24-25,28-32H2,1-2H3,(H,48,52)/t34-,35-,38-,39-,40-,41?,42?/m1/s1
InChIKeyWIDRLLOJPYYORC-AQOOBAPISA-N
XLogP11.12
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.40
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate 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

[(6S,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 162774489
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3S)-3-phenylmethoxytetradecanoate
CID 11007297
[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101067175
[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 22952407
[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
CID 102508322
[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11468359
[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 90720276
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 118437041
[(4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102047247
[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 173255936
[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 56626638
[(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate
CID 169432580

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The IUPAC name of [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 101107967) is [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC(O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The InChIKey is WIDRLLOJPYYORC-AQOOBAPISA-N. The full InChI is InChI=1S/C44H70Cl3NO10/c1-3-5-7-9-11-13-14-16-18-20-25-29-36(49)55-34(28-24-19-17-15-12-10-8-6-4-2)30-37(50)57-40-38(48-43(52)54-32-44(45,46)47)41(51)56-35-31-53-42(58-39(35)40)33-26-22-21-23-27-33/h21-23,26-27,34-35,38-42,51H,3-20,24-25,28-32H2,1-2H3,(H,48,52)/t34-,35-,38-,39-,40-,41?,42?/m1/s1.
What are the key properties of [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate?
[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 879.40 g/mol, XLogP of 11.12, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 101107967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).