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

C43H50O9S — CID 10101534

IUPAC[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCS[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C43H50O9S/c1-29-36(51-31(3)44)38(45-25-32-17-9-5-10-18-32)40(47-27-34-21-13-7-14-22-34)42(49-29)52-37-30(2)50-43(53-4)41(48-28-35-23-15-8-16-24-35)39(37)46-26-33-19-11-6-12-20-33/h5-24,29-30,36-43H,25-28H2,1-4H3/t29-,30-,36-,37-,38+,39+,40+,41+,42-,43-/m0/s1
InChIKeyVESFFJSZWUGOIE-YLXDAFQOSA-N
MW742.93 g/mol
LogP7.50
Rot. Bonds16

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

[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 10101534) has the molecular formula C43H50O9S and a molecular weight of 742.93 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID10101534
Molecular FormulaC43H50O9S
Molecular Weight742.93 g/mol
Exact Mass742.32
IUPAC Name[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCS[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C43H50O9S/c1-29-36(51-31(3)44)38(45-25-32-17-9-5-10-18-32)40(47-27-34-21-13-7-14-22-34)42(49-29)52-37-30(2)50-43(53-4)41(48-28-35-23-15-8-16-24-35)39(37)46-26-33-19-11-6-12-20-33/h5-24,29-30,36-43H,25-28H2,1-4H3/t29-,30-,36-,37-,38+,39+,40+,41+,42-,43-/m0/s1
InChIKeyVESFFJSZWUGOIE-YLXDAFQOSA-N
XLogP7.50
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate 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

[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 11766545
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 14131772
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(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
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 10101534) is [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CS[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is VESFFJSZWUGOIE-YLXDAFQOSA-N. The full InChI is InChI=1S/C43H50O9S/c1-29-36(51-31(3)44)38(45-25-32-17-9-5-10-18-32)40(47-27-34-21-13-7-14-22-34)42(49-29)52-37-30(2)50-43(53-4)41(48-28-35-23-15-8-16-24-35)39(37)46-26-33-19-11-6-12-20-33/h5-24,29-30,36-43H,25-28H2,1-4H3/t29-,30-,36-,37-,38+,39+,40+,41+,42-,43-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 742.93 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 10101534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).