(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C28H30O6 — CID 11733269

IUPAC(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C1[C@@H](OO)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H30O6/c1-21-26(31-18-23-13-7-3-8-14-23)27(32-19-24-15-9-4-10-16-24)25(33-28(21)34-29)20-30-17-22-11-5-2-6-12-22/h2-16,25-29H,1,17-20H2/t25-,26-,27+,28-/m1/s1
InChIKeySJSCVWZSRYQDBP-ZZXHUEHTSA-N
MW462.54 g/mol
LogP5.14
Rot. Bonds11

About (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 11733269) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID11733269
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C1[C@@H](OO)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H30O6/c1-21-26(31-18-23-13-7-3-8-14-23)27(32-19-24-15-9-4-10-16-24)25(33-28(21)34-29)20-30-17-22-11-5-2-6-12-22/h2-16,25-29H,1,17-20H2/t25-,26-,27+,28-/m1/s1
InChIKeySJSCVWZSRYQDBP-ZZXHUEHTSA-N
XLogP5.14
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

(2S,4R,5R,6R)-3-methylidene-2-(oxiran-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25108433
(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
CID 102479656
(4R,5R,6R)-2-(4-methoxyphenoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102169011
(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102479657
2-methoxy-3-methylidene-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 154734225
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101445116
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3S,4R,5S,6R)-2-hydroperoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 102260445
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 11733269) is (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=C1[C@@H](OO)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is SJSCVWZSRYQDBP-ZZXHUEHTSA-N. The full InChI is InChI=1S/C28H30O6/c1-21-26(31-18-23-13-7-3-8-14-23)27(32-19-24-15-9-4-10-16-24)25(33-28(21)34-29)20-30-17-22-11-5-2-6-12-22/h2-16,25-29H,1,17-20H2/t25-,26-,27+,28-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 462.54 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 11733269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).