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

C23H26O6 — CID 11280965

IUPAC[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H26O6/c1-3-14-26-21-19(24)23(27-15-17-10-6-4-7-11-17)28-16(2)20(21)29-22(25)18-12-8-5-9-13-18/h3-13,16,19-21,23-24H,1,14-15H2,2H3/t16-,19+,20-,21-,23+/m0/s1
InChIKeyCOGREBSZKQMFLL-DYTUJVSPSA-N
MW398.46 g/mol
LogP3.11
Rot. Bonds8

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

[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 11280965) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID11280965
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H26O6/c1-3-14-26-21-19(24)23(27-15-17-10-6-4-7-11-17)28-16(2)20(21)29-22(25)18-12-8-5-9-13-18/h3-13,16,19-21,23-24H,1,14-15H2,2H3/t16-,19+,20-,21-,23+/m0/s1
InChIKeyCOGREBSZKQMFLL-DYTUJVSPSA-N
XLogP3.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(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
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
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,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
CID 11498271
[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
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,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11974198
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate (CID 11280965) is [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is COGREBSZKQMFLL-DYTUJVSPSA-N. The full InChI is InChI=1S/C23H26O6/c1-3-14-26-21-19(24)23(27-15-17-10-6-4-7-11-17)28-16(2)20(21)29-22(25)18-12-8-5-9-13-18/h3-13,16,19-21,23-24H,1,14-15H2,2H3/t16-,19+,20-,21-,23+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate?
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 398.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 11280965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).