(2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one

C18H21NO5S — CID 11523408

IUPAC(2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one
SMILESCC(C)[C@@H]1O[C@H](c2ccccc2)OC[C@@]12NC(=O)[C@]1(C)OC(=S)O[C@H]21
InChIInChI=1S/C18H21NO5S/c1-10(2)12-18(9-21-13(22-12)11-7-5-4-6-8-11)14-17(3,15(20)19-18)24-16(25)23-14/h4-8,10,12-14H,9H2,1-3H3,(H,19,20)/t12-,13+,14-,17+,18+/m0/s1
InChIKeyZOXKUSRLJDXZHA-IZOOLLGQSA-N
MW363.44 g/mol
LogP2.08
Rot. Bonds2

About (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one

(2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one (PubChem CID 11523408) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one.

Molecular Properties

Compound Name(2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one
PubChem CID11523408
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one
SMILESCC(C)[C@@H]1O[C@H](c2ccccc2)OC[C@@]12NC(=O)[C@]1(C)OC(=S)O[C@H]21
InChIInChI=1S/C18H21NO5S/c1-10(2)12-18(9-21-13(22-12)11-7-5-4-6-8-11)14-17(3,15(20)19-18)24-16(25)23-14/h4-8,10,12-14H,9H2,1-3H3,(H,19,20)/t12-,13+,14-,17+,18+/m0/s1
InChIKeyZOXKUSRLJDXZHA-IZOOLLGQSA-N
XLogP2.08
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one?
The IUPAC name of (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one (CID 11523408) is (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one.
What is the SMILES notation for (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one?
The canonical SMILES for (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one is CC(C)[C@@H]1O[C@H](c2ccccc2)OC[C@@]12NC(=O)[C@]1(C)OC(=S)O[C@H]21.
What is the InChIKey of (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one?
The InChIKey is ZOXKUSRLJDXZHA-IZOOLLGQSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-10(2)12-18(9-21-13(22-12)11-7-5-4-6-8-11)14-17(3,15(20)19-18)24-16(25)23-14/h4-8,10,12-14H,9H2,1-3H3,(H,19,20)/t12-,13+,14-,17+,18+/m0/s1.
What are the key properties of (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one?
(2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one has a molecular weight of 363.44 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one is sourced from PubChem (CID 11523408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).