4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione

C17H19NO5S — CID 72793564

IUPAC4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
SMILESCC1(C)O[C@H]2O[C@H](c3coc(=S)[nH]3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H19NO5S/c1-17(2)22-14-13(19-8-10-6-4-3-5-7-10)12(21-15(14)23-17)11-9-20-16(24)18-11/h3-7,9,12-15H,8H2,1-2H3,(H,18,24)/t12-,13-,14-,15-/m1/s1
InChIKeySHMIWVUSQMMMMB-KBUPBQIOSA-N
MW349.41 g/mol
LogP3.47
Rot. Bonds4

About 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione

4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione (PubChem CID 72793564) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
PubChem CID72793564
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
SMILESCC1(C)O[C@H]2O[C@H](c3coc(=S)[nH]3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H19NO5S/c1-17(2)22-14-13(19-8-10-6-4-3-5-7-10)12(21-15(14)23-17)11-9-20-16(24)18-11/h3-7,9,12-15H,8H2,1-2H3,(H,18,24)/t12-,13-,14-,15-/m1/s1
InChIKeySHMIWVUSQMMMMB-KBUPBQIOSA-N
XLogP3.47
TPSA65.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione with MolForge

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Related Compounds

[[(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+)
CID 139238734
4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
CID 72793501
N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 69918346
(3'aR,4R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazolidine-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
CID 11210317
(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide
CID 11335861
(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
(3'aR,4S,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 101131805
(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
[[(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-ylidenemethanol
CID 139238735

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione (CID 72793564) is 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione is CC1(C)O[C@H]2O[C@H](c3coc(=S)[nH]3)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione?
The InChIKey is SHMIWVUSQMMMMB-KBUPBQIOSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-17(2)22-14-13(19-8-10-6-4-3-5-7-10)12(21-15(14)23-17)11-9-20-16(24)18-11/h3-7,9,12-15H,8H2,1-2H3,(H,18,24)/t12-,13-,14-,15-/m1/s1.
What are the key properties of 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione?
4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione has a molecular weight of 349.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 72793564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).