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

C19H23NO5S — CID 102074177

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]-3-ethenyl-1,3-oxazolidine-2-thione
SMILESC=CN1C[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)OC1=S
InChIInChI=1S/C19H23NO5S/c1-4-20-10-13(22-18(20)26)14-15(21-11-12-8-6-5-7-9-12)16-17(23-14)25-19(2,3)24-16/h4-9,13-17H,1,10-11H2,2-3H3/t13-,14+,15-,16+,17+/m0/s1
InChIKeyYSJGAEKLMRPSKU-DMRKSPOLSA-N
MW377.46 g/mol
LogP2.58
Rot. Bonds5

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]-3-ethenyl-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]-3-ethenyl-1,3-oxazolidine-2-thione (PubChem CID 102074177) has the molecular formula C19H23NO5S and a molecular weight of 377.46 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]-3-ethenyl-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]-3-ethenyl-1,3-oxazolidine-2-thione
PubChem CID102074177
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
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]-3-ethenyl-1,3-oxazolidine-2-thione
SMILESC=CN1C[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)OC1=S
InChIInChI=1S/C19H23NO5S/c1-4-20-10-13(22-18(20)26)14-15(21-11-12-8-6-5-7-9-12)16-17(23-14)25-19(2,3)24-16/h4-9,13-17H,1,10-11H2,2-3H3/t13-,14+,15-,16+,17+/m0/s1
InChIKeyYSJGAEKLMRPSKU-DMRKSPOLSA-N
XLogP2.58
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
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]-3-ethenyl-1,3-oxazolidine-2-thione with MolForge

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Related Compounds

(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(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
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one
CID 11683842
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methanol
CID 23243473
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(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,5R,6S,6aR)-5-[(E)-2-ethenylsulfonylethenyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 53253614
(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-ene-1,2-diol
CID 134905877

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]-3-ethenyl-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]-3-ethenyl-1,3-oxazolidine-2-thione (CID 102074177) 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]-3-ethenyl-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]-3-ethenyl-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]-3-ethenyl-1,3-oxazolidine-2-thione is C=CN1C[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)OC1=S.
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]-3-ethenyl-1,3-oxazolidine-2-thione?
The InChIKey is YSJGAEKLMRPSKU-DMRKSPOLSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-4-20-10-13(22-18(20)26)14-15(21-11-12-8-6-5-7-9-12)16-17(23-14)25-19(2,3)24-16/h4-9,13-17H,1,10-11H2,2-3H3/t13-,14+,15-,16+,17+/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]-3-ethenyl-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]-3-ethenyl-1,3-oxazolidine-2-thione has a molecular weight of 377.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 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]-3-ethenyl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 102074177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).