[(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

C36H44O9 — CID 70841927

IUPAC[(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
SMILESCC(=O)OC1C(O)OC(C)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1C
InChIInChI=1S/C36H44O9/c1-23-30(39-20-27-14-8-5-9-15-27)31(40-21-28-16-10-6-11-17-28)25(3)43-36(23)45-33-32(41-22-29-18-12-7-13-19-29)24(2)42-35(38)34(33)44-26(4)37/h5-19,23-25,30-36,38H,20-22H2,1-4H3/t23?,24?,25?,30-,31+,32+,33+,34?,35?,36+/m1/s1
InChIKeyGJCWWIHMYBSQBV-HBWMCIQXSA-N
MW620.74 g/mol
LogP5.18
Rot. Bonds12

About [(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

[(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 (PubChem CID 70841927) has the molecular formula C36H44O9 and a molecular weight of 620.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70841927
Molecular FormulaC36H44O9
Molecular Weight620.74 g/mol
Exact Mass620.30
IUPAC Name[(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
SMILESCC(=O)OC1C(O)OC(C)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1C
InChIInChI=1S/C36H44O9/c1-23-30(39-20-27-14-8-5-9-15-27)31(40-21-28-16-10-6-11-17-28)25(3)43-36(23)45-33-32(41-22-29-18-12-7-13-19-29)24(2)42-35(38)34(33)44-26(4)37/h5-19,23-25,30-36,38H,20-22H2,1-4H3/t23?,24?,25?,30-,31+,32+,33+,34?,35?,36+/m1/s1
InChIKeyGJCWWIHMYBSQBV-HBWMCIQXSA-N
XLogP5.18
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 59491135
[(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
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(3R,4R,6R)-3,4-diacetyloxy-6-[[(3S,4S,6S)-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 146027483
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1C(O)OC(C)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1C.
What is the InChIKey of [(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?
The InChIKey is GJCWWIHMYBSQBV-HBWMCIQXSA-N. The full InChI is InChI=1S/C36H44O9/c1-23-30(39-20-27-14-8-5-9-15-27)31(40-21-28-16-10-6-11-17-28)25(3)43-36(23)45-33-32(41-22-29-18-12-7-13-19-29)24(2)42-35(38)34(33)44-26(4)37/h5-19,23-25,30-36,38H,20-22H2,1-4H3/t23?,24?,25?,30-,31+,32+,33+,34?,35?,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 620.74 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70841927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).