(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol

C24H34O9 — CID 87496085

IUPAC(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol
SMILESCOO[C@@H]([C@@H](OC)[C@H](O)CO)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OOC
InChIInChI=1S/C24H34O9/c1-27-22(20(26)14-25)24(33-29-3)23(31-16-19-12-8-5-9-13-19)21(32-28-2)17-30-15-18-10-6-4-7-11-18/h4-13,20-26H,14-17H2,1-3H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyTUSLPWWCAIIBCG-SJSRKZJXSA-N
MW466.53 g/mol
LogP2.05
Rot. Bonds17

About (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol

(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol (PubChem CID 87496085) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol
PubChem CID87496085
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol
SMILESCOO[C@@H]([C@@H](OC)[C@H](O)CO)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OOC
InChIInChI=1S/C24H34O9/c1-27-22(20(26)14-25)24(33-29-3)23(31-16-19-12-8-5-9-13-19)21(32-28-2)17-30-15-18-10-6-4-7-11-18/h4-13,20-26H,14-17H2,1-3H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyTUSLPWWCAIIBCG-SJSRKZJXSA-N
XLogP2.05
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol
CID 87496260
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
[(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene
CID 87496056

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol?
The IUPAC name of (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol (CID 87496085) is (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol?
The canonical SMILES for (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol is COO[C@@H]([C@@H](OC)[C@H](O)CO)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OOC.
What is the InChIKey of (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol?
The InChIKey is TUSLPWWCAIIBCG-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H34O9/c1-27-22(20(26)14-25)24(33-29-3)23(31-16-19-12-8-5-9-13-19)21(32-28-2)17-30-15-18-10-6-4-7-11-18/h4-13,20-26H,14-17H2,1-3H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol?
(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol has a molecular weight of 466.53 g/mol, XLogP of 2.05, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol is sourced from PubChem (CID 87496085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).