(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one

C14H23NO6SSi — CID 58766058

IUPAC(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C2OC(=S)O[C@@H]2CO[C@]12CNC(=O)O2
InChIInChI=1S/C14H23NO6SSi/c1-13(2,3)23(4,5)21-10-9-8(18-12(22)19-9)6-17-14(10)7-15-11(16)20-14/h8-10H,6-7H2,1-5H3,(H,15,16)/t8-,9?,10+,14+/m1/s1
InChIKeyYYUDIBPMMLCVNE-BLHLGCEDSA-N
MW361.49 g/mol
LogP1.91
Rot. Bonds2

About (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one

(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one (PubChem CID 58766058) has the molecular formula C14H23NO6SSi and a molecular weight of 361.49 g/mol. Its IUPAC name is (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one.

Molecular Properties

Compound Name(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
PubChem CID58766058
Molecular FormulaC14H23NO6SSi
Molecular Weight361.49 g/mol
Exact Mass361.10
IUPAC Name(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C2OC(=S)O[C@@H]2CO[C@]12CNC(=O)O2
InChIInChI=1S/C14H23NO6SSi/c1-13(2,3)23(4,5)21-10-9-8(18-12(22)19-9)6-17-14(10)7-15-11(16)20-14/h8-10H,6-7H2,1-5H3,(H,15,16)/t8-,9?,10+,14+/m1/s1
InChIKeyYYUDIBPMMLCVNE-BLHLGCEDSA-N
XLogP1.91
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one with MolForge

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Related Compounds

(5S,6S,7R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-1,10-dioxa-3-azaspiro[4.5]decan-2-one
CID 11823345
(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766040
(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766055
(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766075
(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-diethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766081
tri(propan-2-yl)silyl N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]carbamate
CID 10766358
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-diethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 10916078
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 11013873
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2',3-trimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 11079276
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 11728082

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The IUPAC name of (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one (CID 58766058) is (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one.
What is the SMILES notation for (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The canonical SMILES for (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is CC(C)(C)[Si](C)(C)O[C@H]1C2OC(=S)O[C@@H]2CO[C@]12CNC(=O)O2.
What is the InChIKey of (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The InChIKey is YYUDIBPMMLCVNE-BLHLGCEDSA-N. The full InChI is InChI=1S/C14H23NO6SSi/c1-13(2,3)23(4,5)21-10-9-8(18-12(22)19-9)6-17-14(10)7-15-11(16)20-14/h8-10H,6-7H2,1-5H3,(H,15,16)/t8-,9?,10+,14+/m1/s1.
What are the key properties of (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one has a molecular weight of 361.49 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is sourced from PubChem (CID 58766058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).