[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate

C38H52O10 — CID 118014875

IUPAC[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
SMILESCC1O[C@@H](OC2[C@H](C)OC(CO)[C@@H](O[C@@H]3OC(C)[C@H](C)[C@H](C)C3OC(=O)c3ccccc3)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@H]1C
InChIInChI=1S/C38H52O10/c1-20-22(3)33(45-35(40)28-15-11-9-12-16-28)37(43-25(20)6)47-31-24(5)32(30(19-39)42-27(31)8)48-38-34(23(4)21(2)26(7)44-38)46-36(41)29-17-13-10-14-18-29/h9-18,20-27,30-34,37-39H,19H2,1-8H3/t20-,21-,22+,23+,24-,25?,26?,27+,30?,31?,32+,33?,34?,37+,38+/m1/s1
InChIKeyRMJSNADUECWHBB-HCNKCRDTSA-N
MW668.82 g/mol
LogP5.66
Rot. Bonds9

About [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate

[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate (PubChem CID 118014875) has the molecular formula C38H52O10 and a molecular weight of 668.82 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
PubChem CID118014875
Molecular FormulaC38H52O10
Molecular Weight668.82 g/mol
Exact Mass668.36
IUPAC Name[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
SMILESCC1O[C@@H](OC2[C@H](C)OC(CO)[C@@H](O[C@@H]3OC(C)[C@H](C)[C@H](C)C3OC(=O)c3ccccc3)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@H]1C
InChIInChI=1S/C38H52O10/c1-20-22(3)33(45-35(40)28-15-11-9-12-16-28)37(43-25(20)6)47-31-24(5)32(30(19-39)42-27(31)8)48-38-34(23(4)21(2)26(7)44-38)46-36(41)29-17-13-10-14-18-29/h9-18,20-27,30-34,37-39H,19H2,1-8H3/t20-,21-,22+,23+,24-,25?,26?,27+,30?,31?,32+,33?,34?,37+,38+/m1/s1
InChIKeyRMJSNADUECWHBB-HCNKCRDTSA-N
XLogP5.66
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
CID 25170084
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
CID 11803367
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?
The IUPAC name of [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate (CID 118014875) is [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate is CC1O[C@@H](OC2[C@H](C)OC(CO)[C@@H](O[C@@H]3OC(C)[C@H](C)[C@H](C)C3OC(=O)c3ccccc3)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@H]1C.
What is the InChIKey of [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?
The InChIKey is RMJSNADUECWHBB-HCNKCRDTSA-N. The full InChI is InChI=1S/C38H52O10/c1-20-22(3)33(45-35(40)28-15-11-9-12-16-28)37(43-25(20)6)47-31-24(5)32(30(19-39)42-27(31)8)48-38-34(23(4)21(2)26(7)44-38)46-36(41)29-17-13-10-14-18-29/h9-18,20-27,30-34,37-39H,19H2,1-8H3/t20-,21-,22+,23+,24-,25?,26?,27+,30?,31?,32+,33?,34?,37+,38+/m1/s1.
What are the key properties of [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?
[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate has a molecular weight of 668.82 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate is sourced from PubChem (CID 118014875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).