(2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione

C21H29NO2S — CID 14974371

IUPAC(2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione
SMILESC=C[C@@H](C)[C@]1(C)CC[C@@]2(C)O[C@@H](c3ccccc3)[C@H](COC)N2C1=S
InChIInChI=1S/C21H29NO2S/c1-6-15(2)20(3)12-13-21(4)22(19(20)25)17(14-23-5)18(24-21)16-10-8-7-9-11-16/h6-11,15,17-18H,1,12-14H2,2-5H3/t15-,17+,18+,20+,21-/m1/s1
InChIKeyTYVFUWVLWFLIMH-NRJJLHBYSA-N
MW359.54 g/mol
LogP4.74
Rot. Bonds5

About (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione

(2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione (PubChem CID 14974371) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione.

Molecular Properties

Compound Name(2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione
PubChem CID14974371
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name(2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione
SMILESC=C[C@@H](C)[C@]1(C)CC[C@@]2(C)O[C@@H](c3ccccc3)[C@H](COC)N2C1=S
InChIInChI=1S/C21H29NO2S/c1-6-15(2)20(3)12-13-21(4)22(19(20)25)17(14-23-5)18(24-21)16-10-8-7-9-11-16/h6-11,15,17-18H,1,12-14H2,2-5H3/t15-,17+,18+,20+,21-/m1/s1
InChIKeyTYVFUWVLWFLIMH-NRJJLHBYSA-N
XLogP4.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione?
The IUPAC name of (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione (CID 14974371) is (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione.
What is the SMILES notation for (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione?
The canonical SMILES for (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione is C=C[C@@H](C)[C@]1(C)CC[C@@]2(C)O[C@@H](c3ccccc3)[C@H](COC)N2C1=S.
What is the InChIKey of (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione?
The InChIKey is TYVFUWVLWFLIMH-NRJJLHBYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-6-15(2)20(3)12-13-21(4)22(19(20)25)17(14-23-5)18(24-21)16-10-8-7-9-11-16/h6-11,15,17-18H,1,12-14H2,2-5H3/t15-,17+,18+,20+,21-/m1/s1.
What are the key properties of (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione?
(2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione has a molecular weight of 359.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S,8aR)-6-[(2R)-but-3-en-2-yl]-3-(methoxymethyl)-6,8a-dimethyl-2-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-5-thione is sourced from PubChem (CID 14974371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).