(2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine

C20H30O2S — CID 396282

IUPAC(2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](SC2(C)C)[C@H](C)OCC3=CC=CC=C3
InChIInChI=1S/C20H30O2S/c1-14-10-11-17-18(12-14)22-19(23-20(17,3)4)15(2)21-13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3/t14-,15+,17-,18-,19-/m1/s1
InChIKeyULRUJYAJIOLCPB-CSFFLVESSA-N
MW334.50 g/mol
LogP5.20
Rot. Bonds4

About (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine

(2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine (PubChem CID 396282) has the molecular formula C20H30O2S and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
PubChem CID396282
Molecular FormulaC20H30O2S
Molecular Weight334.50 g/mol
Exact Mass334.20
IUPAC Name(2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](SC2(C)C)[C@H](C)OCC3=CC=CC=C3
InChIInChI=1S/C20H30O2S/c1-14-10-11-17-18(12-14)22-19(23-20(17,3)4)15(2)21-13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3/t14-,15+,17-,18-,19-/m1/s1
InChIKeyULRUJYAJIOLCPB-CSFFLVESSA-N
XLogP5.20
TPSA43.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity378

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine with MolForge

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Related Compounds

(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
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CID 3087759
(2R,4aR,7R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162653065
(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 162658381
(2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 162663381
(2r,4s,4Ar,7r,8ar)-4-fluoro-4,7-dimethyl-2-phenyloctahydro-2h-chromene
CID 137326487
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanone
CID 13998974
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-one
CID 13998980
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-ol
CID 134877481
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol
CID 134877597
(+/-)-1-S-hexadecyl-2-O-methyl-3-O-tritylthioglycerol
CID 14522774
(2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1R)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
CID 396283

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
The IUPAC name of (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine (CID 396282) is (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine.
What is the SMILES notation for (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
The canonical SMILES for (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](SC2(C)C)[C@H](C)OCC3=CC=CC=C3.
What is the InChIKey of (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
The InChIKey is ULRUJYAJIOLCPB-CSFFLVESSA-N. The full InChI is InChI=1S/C20H30O2S/c1-14-10-11-17-18(12-14)22-19(23-20(17,3)4)15(2)21-13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3/t14-,15+,17-,18-,19-/m1/s1.
What are the key properties of (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
(2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine has a molecular weight of 334.50 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylmethoxyethyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine is sourced from PubChem (CID 396282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).