1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone

C19H26O2S — CID 11723439

IUPAC1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)Cc1ccccc1)SC2(C)C
InChIInChI=1S/C19H26O2S/c1-13-9-10-15-17(11-13)21-18(22-19(15,2)3)16(20)12-14-7-5-4-6-8-14/h4-8,13,15,17-18H,9-12H2,1-3H3/t13-,15-,17-,18-/m1/s1
InChIKeyQTUYKCKKIQZTPU-MOIQIXESSA-N
MW318.48 g/mol
LogP4.47
Rot. Bonds3

About 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone

1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone (PubChem CID 11723439) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone
PubChem CID11723439
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)Cc1ccccc1)SC2(C)C
InChIInChI=1S/C19H26O2S/c1-13-9-10-15-17(11-13)21-18(22-19(15,2)3)16(20)12-14-7-5-4-6-8-14/h4-8,13,15,17-18H,9-12H2,1-3H3/t13-,15-,17-,18-/m1/s1
InChIKeyQTUYKCKKIQZTPU-MOIQIXESSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone with MolForge

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Related Compounds

(2R)-2-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenylpropan-2-ol
CID 134872766
(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine
CID 10904881
N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
CID 155987267
(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol
CID 10413886
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110142510
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
1-(1-methylpyrrolidin-2-yl)-2-phenylethanone
CID 129033929
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
1-[(4R)-2,2-dimethyloxan-4-yl]-2-phenylethanone
CID 915167
(3S,6R,8R,10S,11S,14S)-2,2,6,11-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 101253321
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 12015489

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone?
The IUPAC name of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone (CID 11723439) is 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)Cc1ccccc1)SC2(C)C.
What is the InChIKey of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone?
The InChIKey is QTUYKCKKIQZTPU-MOIQIXESSA-N. The full InChI is InChI=1S/C19H26O2S/c1-13-9-10-15-17(11-13)21-18(22-19(15,2)3)16(20)12-14-7-5-4-6-8-14/h4-8,13,15,17-18H,9-12H2,1-3H3/t13-,15-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone?
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone has a molecular weight of 318.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone is sourced from PubChem (CID 11723439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).