[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium

C23H30NO5+ — CID 140620673

IUPAC[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
SMILESC[C@@H]1OC[C@H]([NH3+])C(=O)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-16-21(27-13-18-9-5-3-6-10-18)22(28-14-19-11-7-4-8-12-19)17(2)29-23(25)20(24)15-26-16/h3-12,16-17,20-22H,13-15,24H2,1-2H3/p+1/t16-,17-,20-,21-,22-/m0/s1
InChIKeyWRVBKZDUQLHQMF-NXQKYAITSA-O
MW400.50 g/mol
LogP2.12
Rot. Bonds6

About [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium

[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium (PubChem CID 140620673) has the molecular formula C23H30NO5+ and a molecular weight of 400.50 g/mol. Its IUPAC name is [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
PubChem CID140620673
Molecular FormulaC23H30NO5+
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
SMILESC[C@@H]1OC[C@H]([NH3+])C(=O)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-16-21(27-13-18-9-5-3-6-10-18)22(28-14-19-11-7-4-8-12-19)17(2)29-23(25)20(24)15-26-16/h3-12,16-17,20-22H,13-15,24H2,1-2H3/p+1/t16-,17-,20-,21-,22-/m0/s1
InChIKeyWRVBKZDUQLHQMF-NXQKYAITSA-O
XLogP2.12
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium with MolForge

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Related Compounds

(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
(3R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-one
CID 146795417
(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione
CID 25034462
(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
CID 158721610
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium?
The IUPAC name of [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium (CID 140620673) is [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium.
What is the SMILES notation for [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium?
The canonical SMILES for [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium is C[C@@H]1OC[C@H]([NH3+])C(=O)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium?
The InChIKey is WRVBKZDUQLHQMF-NXQKYAITSA-O. The full InChI is InChI=1S/C23H29NO5/c1-16-21(27-13-18-9-5-3-6-10-18)22(28-14-19-11-7-4-8-12-19)17(2)29-23(25)20(24)15-26-16/h3-12,16-17,20-22H,13-15,24H2,1-2H3/p+1/t16-,17-,20-,21-,22-/m0/s1.
What are the key properties of [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium?
[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium has a molecular weight of 400.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium is sourced from PubChem (CID 140620673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).