(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione

C17H21NO5S — CID 102074175

IUPAC(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CNC(=S)O3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H21NO5S/c1-17(2)22-14-13(19-9-10-6-4-3-5-7-10)12(21-15(14)23-17)11-8-18-16(24)20-11/h3-7,11-15H,8-9H2,1-2H3,(H,18,24)/t11-,12+,13-,14+,15+/m0/s1
InChIKeyMTZXBOMRQOVHOB-XPABHHOTSA-N
MW351.42 g/mol
LogP1.72
Rot. Bonds4

About (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione

(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione (PubChem CID 102074175) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione
PubChem CID102074175
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CNC(=S)O3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H21NO5S/c1-17(2)22-14-13(19-9-10-6-4-3-5-7-10)12(21-15(14)23-17)11-8-18-16(24)20-11/h3-7,11-15H,8-9H2,1-2H3,(H,18,24)/t11-,12+,13-,14+,15+/m0/s1
InChIKeyMTZXBOMRQOVHOB-XPABHHOTSA-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 (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione with MolForge

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Related Compounds

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CID 5275355
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275356
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
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CID 5275358
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275359
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275360
benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068
[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione?
The IUPAC name of (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione (CID 102074175) is (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione.
What is the SMILES notation for (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione?
The canonical SMILES for (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione is CC1(C)O[C@H]2O[C@H]([C@@H]3CNC(=S)O3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione?
The InChIKey is MTZXBOMRQOVHOB-XPABHHOTSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-17(2)22-14-13(19-9-10-6-4-3-5-7-10)12(21-15(14)23-17)11-8-18-16(24)20-11/h3-7,11-15H,8-9H2,1-2H3,(H,18,24)/t11-,12+,13-,14+,15+/m0/s1.
What are the key properties of (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione?
(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-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 (5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidine-2-thione is sourced from PubChem (CID 102074175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).