[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C43H46O11 — CID 101199931

IUPAC[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H46O11/c1-4-25-47-42-38(48-26-30-17-9-5-10-18-30)36(34(44)28(2)50-42)54-43-39(49-27-31-19-11-6-12-20-31)37(53-41(46)33-23-15-8-16-24-33)35(29(3)51-43)52-40(45)32-21-13-7-14-22-32/h4-24,28-29,34-39,42-44H,1,25-27H2,2-3H3/t28-,29-,34+,35+,36+,37+,38-,39-,42+,43-/m0/s1
InChIKeyDGTNAQJPBKLSFT-RPXZGUHYSA-N
MW738.83 g/mol
LogP6.05
Rot. Bonds15

About [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 101199931) has the molecular formula C43H46O11 and a molecular weight of 738.83 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID101199931
Molecular FormulaC43H46O11
Molecular Weight738.83 g/mol
Exact Mass738.30
IUPAC Name[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H46O11/c1-4-25-47-42-38(48-26-30-17-9-5-10-18-30)36(34(44)28(2)50-42)54-43-39(49-27-31-19-11-6-12-20-31)37(53-41(46)33-23-15-8-16-24-33)35(29(3)51-43)52-40(45)32-21-13-7-14-22-32/h4-24,28-29,34-39,42-44H,1,25-27H2,2-3H3/t28-,29-,34+,35+,36+,37+,38-,39-,42+,43-/m0/s1
InChIKeyDGTNAQJPBKLSFT-RPXZGUHYSA-N
XLogP6.05
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.83
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate
CID 101241666
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152541
[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6R)-5-benzoyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541688
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
[(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,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 101199931) is [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is C=CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is DGTNAQJPBKLSFT-RPXZGUHYSA-N. The full InChI is InChI=1S/C43H46O11/c1-4-25-47-42-38(48-26-30-17-9-5-10-18-30)36(34(44)28(2)50-42)54-43-39(49-27-31-19-11-6-12-20-31)37(53-41(46)33-23-15-8-16-24-33)35(29(3)51-43)52-40(45)32-21-13-7-14-22-32/h4-24,28-29,34-39,42-44H,1,25-27H2,2-3H3/t28-,29-,34+,35+,36+,37+,38-,39-,42+,43-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 738.83 g/mol, XLogP of 6.05, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 101199931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).