(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

C20H30O2S — CID 134872766

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@](C)(O)Cc1ccccc1)SC2(C)C
InChIInChI=1S/C20H30O2S/c1-14-10-11-16-17(12-14)22-18(23-19(16,2)3)20(4,21)13-15-8-6-5-7-9-15/h5-9,14,16-18,21H,10-13H2,1-4H3/t14-,16-,17-,18-,20-/m1/s1
InChIKeyVHMWSGLRTWOASN-JQLJIJSLSA-N
MW334.52 g/mol
LogP4.65
Rot. Bonds3

About (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

(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 (PubChem CID 134872766) has the molecular formula C20H30O2S and a molecular weight of 334.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134872766
Molecular FormulaC20H30O2S
Molecular Weight334.52 g/mol
Exact Mass334.20
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@](C)(O)Cc1ccccc1)SC2(C)C
InChIInChI=1S/C20H30O2S/c1-14-10-11-16-17(12-14)22-18(23-19(16,2)3)20(4,21)13-15-8-6-5-7-9-15/h5-9,14,16-18,21H,10-13H2,1-4H3/t14-,16-,17-,18-,20-/m1/s1
InChIKeyVHMWSGLRTWOASN-JQLJIJSLSA-N
XLogP4.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
(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
[(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-yl]oxy-trimethylsilane
CID 11712540
(1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol
CID 101231824
(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
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-1-phenylpropan-2-ol
CID 79900359
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
CID 11991618
(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium
CID 101395641
(2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane
CID 171358532

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@](C)(O)Cc1ccccc1)SC2(C)C.
What is the InChIKey of (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?
The InChIKey is VHMWSGLRTWOASN-JQLJIJSLSA-N. The full InChI is InChI=1S/C20H30O2S/c1-14-10-11-16-17(12-14)22-18(23-19(16,2)3)20(4,21)13-15-8-6-5-7-9-15/h5-9,14,16-18,21H,10-13H2,1-4H3/t14-,16-,17-,18-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.52 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134872766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).