(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one

C17H19NO2S2 — CID 98550157

IUPAC(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one
SMILESC[C@@]12OC[C@@H](c3ccccc3)N1C(=O)[C@@H]1[C@H]2CC12SCCS2
InChIInChI=1S/C17H19NO2S2/c1-16-12-9-17(21-7-8-22-17)14(12)15(19)18(16)13(10-20-16)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1
InChIKeyHRUYNPWKJWIJIR-HOSILWTGSA-N
MW333.48 g/mol
LogP3.13
Rot. Bonds1

About (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one

(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one (PubChem CID 98550157) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one.

Molecular Properties

Compound Name(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one
PubChem CID98550157
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one
SMILESC[C@@]12OC[C@@H](c3ccccc3)N1C(=O)[C@@H]1[C@H]2CC12SCCS2
InChIInChI=1S/C17H19NO2S2/c1-16-12-9-17(21-7-8-22-17)14(12)15(19)18(16)13(10-20-16)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1
InChIKeyHRUYNPWKJWIJIR-HOSILWTGSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one with MolForge

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Related Compounds

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(1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one
CID 11013249
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11782220
(2R,5R)-2-methyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
CID 11439257
(6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 146029060
(3S,8aR)-8a-methyl-3-phenyl-3,8-dihydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10966283
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CID 11022657
(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
CID 10729053
(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
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3,9b-diphenyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
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CID 71352528
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CID 10545042

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one?
The IUPAC name of (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one (CID 98550157) is (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one.
What is the SMILES notation for (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one?
The canonical SMILES for (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one is C[C@@]12OC[C@@H](c3ccccc3)N1C(=O)[C@@H]1[C@H]2CC12SCCS2.
What is the InChIKey of (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one?
The InChIKey is HRUYNPWKJWIJIR-HOSILWTGSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-16-12-9-17(21-7-8-22-17)14(12)15(19)18(16)13(10-20-16)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1.
What are the key properties of (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one?
(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one has a molecular weight of 333.48 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one is sourced from PubChem (CID 98550157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).