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

C24H34O9 — CID 87496260

IUPAC(2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol
SMILESCOC[C@H](O)[C@@H](O)[C@@H](OOC)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OOC
InChIInChI=1S/C24H34O9/c1-27-16-20(25)22(26)24(33-29-3)23(31-15-19-12-8-5-9-13-19)21(32-28-2)17-30-14-18-10-6-4-7-11-18/h4-13,20-26H,14-17H2,1-3H3/t20-,21+,22+,23+,24+/m0/s1
InChIKeyRMZKMPIPJBUFKB-ODTAKUCXSA-N
MW466.53 g/mol
LogP2.05
Rot. Bonds17

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

(2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol (PubChem CID 87496260) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol
PubChem CID87496260
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name(2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol
SMILESCOC[C@H](O)[C@@H](O)[C@@H](OOC)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OOC
InChIInChI=1S/C24H34O9/c1-27-16-20(25)22(26)24(33-29-3)23(31-15-19-12-8-5-9-13-19)21(32-28-2)17-30-14-18-10-6-4-7-11-18/h4-13,20-26H,14-17H2,1-3H3/t20-,21+,22+,23+,24+/m0/s1
InChIKeyRMZKMPIPJBUFKB-ODTAKUCXSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol (CID 87496260) is (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol is COC[C@H](O)[C@@H](O)[C@@H](OOC)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OOC.
What is the InChIKey of (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol?
The InChIKey is RMZKMPIPJBUFKB-ODTAKUCXSA-N. The full InChI is InChI=1S/C24H34O9/c1-27-16-20(25)22(26)24(33-29-3)23(31-15-19-12-8-5-9-13-19)21(32-28-2)17-30-14-18-10-6-4-7-11-18/h4-13,20-26H,14-17H2,1-3H3/t20-,21+,22+,23+,24+/m0/s1.
What are the key properties of (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol?
(2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-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 (2S,3R,4R,5R,6R)-1-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-2,3-diol is sourced from PubChem (CID 87496260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).