(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione

C17H20N2O4S — CID 135881537

IUPAC(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
SMILESCC(C)COC[C@@H]1C[C@]2(S/C(=N/c3ccccc3)NC2=O)C(=O)O1
InChIInChI=1S/C17H20N2O4S/c1-11(2)9-22-10-13-8-17(15(21)23-13)14(20)19-16(24-17)18-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19,20)/t13-,17+/m0/s1
InChIKeyHFNIHWLDTURQNI-SUMWQHHRSA-N
MW348.42 g/mol
LogP2.26
Rot. Bonds5

About (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione

(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione (PubChem CID 135881537) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione.

Molecular Properties

Compound Name(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
PubChem CID135881537
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
SMILESCC(C)COC[C@@H]1C[C@]2(S/C(=N/c3ccccc3)NC2=O)C(=O)O1
InChIInChI=1S/C17H20N2O4S/c1-11(2)9-22-10-13-8-17(15(21)23-13)14(20)19-16(24-17)18-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19,20)/t13-,17+/m0/s1
InChIKeyHFNIHWLDTURQNI-SUMWQHHRSA-N
XLogP2.26
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
CID 137211348
(3S,5S,9S)-6-hydroxy-9-methyl-3-(2-methylpropoxymethyl)-2-oxaspiro[4.5]dec-6-ene-1,8-dione
CID 42564305
(5S)-5-(2-methylpropoxymethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 124583005
3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 2868971
(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 933014
3,3-dimethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10989192
5-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 135523619
3,3-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 160984171
(3R,5S,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 42562462
3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3145187
(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 7140392
3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
CID 106492499

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
The IUPAC name of (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione (CID 135881537) is (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione.
What is the SMILES notation for (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
The canonical SMILES for (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione is CC(C)COC[C@@H]1C[C@]2(S/C(=N/c3ccccc3)NC2=O)C(=O)O1.
What is the InChIKey of (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
The InChIKey is HFNIHWLDTURQNI-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(2)9-22-10-13-8-17(15(21)23-13)14(20)19-16(24-17)18-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19,20)/t13-,17+/m0/s1.
What are the key properties of (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione has a molecular weight of 348.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione is sourced from PubChem (CID 135881537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).