(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one

C23H24N2O5S — CID 101386371

IUPAC(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H24N2O5S/c1-22(2)29-17-14-28-23(19(18(17)30-22)27-13-15-9-5-3-6-10-15)20(26)25(21(31)24-23)16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3,(H,24,31)/t17-,18-,19+,23-/m1/s1
InChIKeyDLFMMUIWLLXKSL-CROMWVBPSA-N
MW440.52 g/mol
LogP2.74
Rot. Bonds4

About (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one

(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one (PubChem CID 101386371) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one.

Molecular Properties

Compound Name(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one
PubChem CID101386371
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H24N2O5S/c1-22(2)29-17-14-28-23(19(18(17)30-22)27-13-15-9-5-3-6-10-15)20(26)25(21(31)24-23)16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3,(H,24,31)/t17-,18-,19+,23-/m1/s1
InChIKeyDLFMMUIWLLXKSL-CROMWVBPSA-N
XLogP2.74
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one with MolForge

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Related Compounds

(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]
CID 101387732
[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 102462898
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione
CID 135018661
(2'R,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-phenyl-7'-phenylmethoxyspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 11003850
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
CID 59585333
(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine
CID 135012433
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one?
The IUPAC name of (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one (CID 101386371) is (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one.
What is the SMILES notation for (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one?
The canonical SMILES for (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one is CC1(C)O[C@@H]2[C@@H](CO[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@H]2OCc2ccccc2)O1.
What is the InChIKey of (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one?
The InChIKey is DLFMMUIWLLXKSL-CROMWVBPSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-22(2)29-17-14-28-23(19(18(17)30-22)27-13-15-9-5-3-6-10-15)20(26)25(21(31)24-23)16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3,(H,24,31)/t17-,18-,19+,23-/m1/s1.
What are the key properties of (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one?
(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one has a molecular weight of 440.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one is sourced from PubChem (CID 101386371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).