[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate

C23H28O10 — CID 155162655

IUPAC[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate
SMILESCOc1cc(OCc2ccccc2)cc(C)c1C(=O)OO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1OC
InChIInChI=1S/C23H28O10/c1-13-9-15(30-12-14-7-5-4-6-8-14)10-16(28-2)18(13)22(26)33-32-20-19(25)17(11-24)31-23(27)21(20)29-3/h4-10,17,19-21,23-25,27H,11-12H2,1-3H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeyOVMVWSZHVVQSEN-SQKWCZRTSA-N
MW464.47 g/mol
LogP1.13
Rot. Bonds9

About [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate

[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate (PubChem CID 155162655) has the molecular formula C23H28O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate
PubChem CID155162655
Molecular FormulaC23H28O10
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate
SMILESCOc1cc(OCc2ccccc2)cc(C)c1C(=O)OO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1OC
InChIInChI=1S/C23H28O10/c1-13-9-15(30-12-14-7-5-4-6-8-14)10-16(28-2)18(13)22(26)33-32-20-19(25)17(11-24)31-23(27)21(20)29-3/h4-10,17,19-21,23-25,27H,11-12H2,1-3H3/t17-,19-,20+,21-,23+/m1/s1
InChIKeyOVMVWSZHVVQSEN-SQKWCZRTSA-N
XLogP1.13
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate (CID 155162655) is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate is COc1cc(OCc2ccccc2)cc(C)c1C(=O)OO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate?
The InChIKey is OVMVWSZHVVQSEN-SQKWCZRTSA-N. The full InChI is InChI=1S/C23H28O10/c1-13-9-15(30-12-14-7-5-4-6-8-14)10-16(28-2)18(13)22(26)33-32-20-19(25)17(11-24)31-23(27)21(20)29-3/h4-10,17,19-21,23-25,27H,11-12H2,1-3H3/t17-,19-,20+,21-,23+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate?
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate has a molecular weight of 464.47 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate is sourced from PubChem (CID 155162655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).