benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate

C39H56O8 — CID 118439311

IUPACbenzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate
SMILESCC1C(C)[C@@H](C)[C@H](C)O[C@H]1OC1C(C)[C@@H](C)[C@H](C)O[C@H]1O[C@H]1C(C(=O)OCc2ccccc2)O[C@@H](C)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C39H56O8/c1-22-23(2)28(7)44-38(26(22)5)47-35-25(4)24(3)29(8)45-39(35)46-34-27(6)33(41-20-31-16-12-10-13-17-31)30(9)43-36(34)37(40)42-21-32-18-14-11-15-19-32/h10-19,22-30,33-36,38-39H,20-21H2,1-9H3/t22?,23-,24-,25?,26?,27-,28+,29+,30+,33?,34-,35?,36?,38+,39+/m1/s1
InChIKeyVYQYDECZVDCKJA-FLKXMKRFSA-N
MW652.87 g/mol
LogP7.18
Rot. Bonds10

About benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate

benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 118439311) has the molecular formula C39H56O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate
PubChem CID118439311
Molecular FormulaC39H56O8
Molecular Weight652.87 g/mol
Exact Mass652.40
IUPAC Namebenzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate
SMILESCC1C(C)[C@@H](C)[C@H](C)O[C@H]1OC1C(C)[C@@H](C)[C@H](C)O[C@H]1O[C@H]1C(C(=O)OCc2ccccc2)O[C@@H](C)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C39H56O8/c1-22-23(2)28(7)44-38(26(22)5)47-35-25(4)24(3)29(8)45-39(35)46-34-27(6)33(41-20-31-16-12-10-13-17-31)30(9)43-36(34)37(40)42-21-32-18-14-11-15-19-32/h10-19,22-30,33-36,38-39H,20-21H2,1-9H3/t22?,23-,24-,25?,26?,27-,28+,29+,30+,33?,34-,35?,36?,38+,39+/m1/s1
InChIKeyVYQYDECZVDCKJA-FLKXMKRFSA-N
XLogP7.18
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate 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

benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate
CID 118439303
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
2-(2-hydroxy-5,6-dimethyl-3-phenylmethoxyoxan-4-yl)oxy-5,6-dimethyl-3-phenylmethoxyoxan-4-ol
CID 162141077
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
[(2S,3R,4S,5R,6R)-2-[[(1S,2R,4R,5R,6S)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-5,6-dimethyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118517814
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate
CID 167552116
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate?
The IUPAC name of benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate (CID 118439311) is benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate?
The canonical SMILES for benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate is CC1C(C)[C@@H](C)[C@H](C)O[C@H]1OC1C(C)[C@@H](C)[C@H](C)O[C@H]1O[C@H]1C(C(=O)OCc2ccccc2)O[C@@H](C)C(OCc2ccccc2)[C@H]1C.
What is the InChIKey of benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate?
The InChIKey is VYQYDECZVDCKJA-FLKXMKRFSA-N. The full InChI is InChI=1S/C39H56O8/c1-22-23(2)28(7)44-38(26(22)5)47-35-25(4)24(3)29(8)45-39(35)46-34-27(6)33(41-20-31-16-12-10-13-17-31)30(9)43-36(34)37(40)42-21-32-18-14-11-15-19-32/h10-19,22-30,33-36,38-39H,20-21H2,1-9H3/t22?,23-,24-,25?,26?,27-,28+,29+,30+,33?,34-,35?,36?,38+,39+/m1/s1.
What are the key properties of benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate?
benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 652.87 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 118439311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).