(3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione

C17H21NO5S — CID 11210317

IUPAC(3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(=S)N3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C17H21NO5S/c1-16(2)22-12-9-21-17(10-20-15(24)18-17)14(13(12)23-16)19-8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,18,24)/t12-,13-,14+,17-/m1/s1
InChIKeyBQOAGBWLZXSGMN-VWPFQQQWSA-N
MW351.42 g/mol
LogP1.72
Rot. Bonds3

About (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione

(3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione (PubChem CID 11210317) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione.

Molecular Properties

Compound Name(3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
PubChem CID11210317
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(=S)N3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C17H21NO5S/c1-16(2)22-12-9-21-17(10-20-15(24)18-17)14(13(12)23-16)19-8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,18,24)/t12-,13-,14+,17-/m1/s1
InChIKeyBQOAGBWLZXSGMN-VWPFQQQWSA-N
XLogP1.72
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
CID 72793501
4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
CID 72793564
(3aS,5R,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazole-2-thione
CID 11134746
(3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
CID 11164431
(3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]
CID 11302046
(3aR,6R,7S,7aR)-2,2-dimethyl-7-phenylmethoxy-6-(trimethylsilyloxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-amine
CID 11394922
(1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene
CID 16723425
[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 16723426
[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
CID 16724900
(3aR,5R,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-3a-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazole-2-thione
CID 21594679
(3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-3a-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazole-2-thione
CID 21594681
(3aR,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazole-2-thione
CID 21594683

Frequently Asked Questions

What is the IUPAC name of (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
The IUPAC name of (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione (CID 11210317) is (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione.
What is the SMILES notation for (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
The canonical SMILES for (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(=S)N3)[C@H]2OCc2ccccc2)O1.
What is the InChIKey of (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
The InChIKey is BQOAGBWLZXSGMN-VWPFQQQWSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-16(2)22-12-9-21-17(10-20-15(24)18-17)14(13(12)23-16)19-8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,18,24)/t12-,13-,14+,17-/m1/s1.
What are the key properties of (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
(3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione has a molecular weight of 351.42 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione is sourced from PubChem (CID 11210317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).