[(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene

C27H40O12 — CID 87496056

IUPAC[(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene
SMILESCOOC[C@H](OOC)[C@H](OOC)[C@H](OOC)[C@H](OCc1ccccc1)[C@H](OOC)C(C)OCc1ccccc1
InChIInChI=1S/C27H40O12/c1-20(33-17-21-13-9-7-10-14-21)24(37-30-4)26(34-18-22-15-11-8-12-16-22)27(39-32-6)25(38-31-5)23(36-29-3)19-35-28-2/h7-16,20,23-27H,17-19H2,1-6H3/t20?,23-,24+,25-,26+,27-/m0/s1
InChIKeyKYEWKSYYCFDSHC-WBIDQBDMSA-N
MW556.61 g/mol
LogP3.54
Rot. Bonds22

About [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene

[(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene (PubChem CID 87496056) has the molecular formula C27H40O12 and a molecular weight of 556.61 g/mol. Its IUPAC name is [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene
PubChem CID87496056
Molecular FormulaC27H40O12
Molecular Weight556.61 g/mol
Exact Mass556.25
IUPAC Name[(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene
SMILESCOOC[C@H](OOC)[C@H](OOC)[C@H](OOC)[C@H](OCc1ccccc1)[C@H](OOC)C(C)OCc1ccccc1
InChIInChI=1S/C27H40O12/c1-20(33-17-21-13-9-7-10-14-21)24(37-30-4)26(34-18-22-15-11-8-12-16-22)27(39-32-6)25(38-31-5)23(36-29-3)19-35-28-2/h7-16,20,23-27H,17-19H2,1-6H3/t20?,23-,24+,25-,26+,27-/m0/s1
InChIKeyKYEWKSYYCFDSHC-WBIDQBDMSA-N
XLogP3.54
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol
CID 87496085
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol
CID 87496260
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
butan-2-yloxymethylbenzene;ethane
CID 161043537

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene?
The IUPAC name of [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene (CID 87496056) is [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene.
What is the SMILES notation for [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene?
The canonical SMILES for [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene is COOC[C@H](OOC)[C@H](OOC)[C@H](OOC)[C@H](OCc1ccccc1)[C@H](OOC)C(C)OCc1ccccc1.
What is the InChIKey of [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene?
The InChIKey is KYEWKSYYCFDSHC-WBIDQBDMSA-N. The full InChI is InChI=1S/C27H40O12/c1-20(33-17-21-13-9-7-10-14-21)24(37-30-4)26(34-18-22-15-11-8-12-16-22)27(39-32-6)25(38-31-5)23(36-29-3)19-35-28-2/h7-16,20,23-27H,17-19H2,1-6H3/t20?,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene?
[(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene has a molecular weight of 556.61 g/mol, XLogP of 3.54, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S,7S)-3,5,6,7,8-pentakis(methylperoxy)-4-phenylmethoxyoctan-2-yl]oxymethylbenzene is sourced from PubChem (CID 87496056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).