(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione

C17H21NO5S — CID 101131803

IUPAC(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@]1(COC(=S)N1)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C17H21NO5S/c1-16(2)22-13-12(9-19-8-11-6-4-3-5-7-11)21-17(14(13)23-16)10-20-15(24)18-17/h3-7,12-14H,8-10H2,1-2H3,(H,18,24)/t12-,13-,14-,17-/m1/s1
InChIKeyZPMNUACFECNMHG-VMUDFCTBSA-N
MW351.42 g/mol
LogP1.72
Rot. Bonds4

About (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione

(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione (PubChem CID 101131803) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione.

Molecular Properties

Compound Name(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione
PubChem CID101131803
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@]1(COC(=S)N1)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C17H21NO5S/c1-16(2)22-13-12(9-19-8-11-6-4-3-5-7-11)21-17(14(13)23-16)10-20-15(24)18-17/h3-7,12-14H,8-10H2,1-2H3,(H,18,24)/t12-,13-,14-,17-/m1/s1
InChIKeyZPMNUACFECNMHG-VMUDFCTBSA-N
XLogP1.72
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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'}

Analyze (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione with MolForge

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Related Compounds

(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 10881712
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 14217553
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 11538973
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
methyl N-[[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]carbamate
CID 11058024
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419

Frequently Asked Questions

What is the IUPAC name of (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione?
The IUPAC name of (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione (CID 101131803) is (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione.
What is the SMILES notation for (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione?
The canonical SMILES for (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione is CC1(C)O[C@H]2[C@@H](O1)[C@@]1(COC(=S)N1)O[C@@H]2COCc1ccccc1.
What is the InChIKey of (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione?
The InChIKey is ZPMNUACFECNMHG-VMUDFCTBSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-16(2)22-13-12(9-19-8-11-6-4-3-5-7-11)21-17(14(13)23-16)10-20-15(24)18-17/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,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione?
(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione has a molecular weight of 351.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione is sourced from PubChem (CID 101131803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).