[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium

C22H28NO7+ — CID 140620672

IUPAC[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
SMILESCOc1ccc(O[C@H]2[C@H](C)OC(=O)[C@@H]([NH3+])COC[C@@H]2Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27NO7/c1-14-21(30-18-10-6-16(26-3)7-11-18)20(13-27-12-19(23)22(24)28-14)29-17-8-4-15(25-2)5-9-17/h4-11,14,19-21H,12-13,23H2,1-3H3/p+1/t14-,19-,20-,21-/m0/s1
InChIKeyHBLIEDNXSBTAHU-CXTHYWKRSA-O
MW418.47 g/mol
LogP1.47
Rot. Bonds6

About [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium

[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium (PubChem CID 140620672) has the molecular formula C22H28NO7+ and a molecular weight of 418.47 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
PubChem CID140620672
Molecular FormulaC22H28NO7+
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
SMILESCOc1ccc(O[C@H]2[C@H](C)OC(=O)[C@@H]([NH3+])COC[C@@H]2Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27NO7/c1-14-21(30-18-10-6-16(26-3)7-11-18)20(13-27-12-19(23)22(24)28-14)29-17-8-4-15(25-2)5-9-17/h4-11,14,19-21H,12-13,23H2,1-3H3/p+1/t14-,19-,20-,21-/m0/s1
InChIKeyHBLIEDNXSBTAHU-CXTHYWKRSA-O
XLogP1.47
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The IUPAC name of [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium (CID 140620672) is [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium.
What is the SMILES notation for [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The canonical SMILES for [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium is COc1ccc(O[C@H]2[C@H](C)OC(=O)[C@@H]([NH3+])COC[C@@H]2Oc2ccc(OC)cc2)cc1.
What is the InChIKey of [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
The InChIKey is HBLIEDNXSBTAHU-CXTHYWKRSA-O. The full InChI is InChI=1S/C22H27NO7/c1-14-21(30-18-10-6-16(26-3)7-11-18)20(13-27-12-19(23)22(24)28-14)29-17-8-4-15(25-2)5-9-17/h4-11,14,19-21H,12-13,23H2,1-3H3/p+1/t14-,19-,20-,21-/m0/s1.
What are the key properties of [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium?
[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium has a molecular weight of 418.47 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium is sourced from PubChem (CID 140620672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).