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

C18H27OS+ — CID 10993891

IUPAC(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC[S+](Cc1ccccc1)C2(C)C
InChIInChI=1S/C18H27OS/c1-14-9-10-16-17(11-14)19-13-20(18(16,2)3)12-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/q+1/t14-,16-,17-,20?/m1/s1
InChIKeyBYVDAMZNRXSHPE-FIALEDGQSA-N
MW291.48 g/mol
LogP4.38
Rot. Bonds2

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

(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium (PubChem CID 10993891) has the molecular formula C18H27OS+ and a molecular weight of 291.48 g/mol. Its IUPAC name is (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium.

Molecular Properties

Compound Name(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium
PubChem CID10993891
Molecular FormulaC18H27OS+
Molecular Weight291.48 g/mol
Exact Mass291.18
IUPAC Name(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC[S+](Cc1ccccc1)C2(C)C
InChIInChI=1S/C18H27OS/c1-14-9-10-16-17(11-14)19-13-20(18(16,2)3)12-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/q+1/t14-,16-,17-,20?/m1/s1
InChIKeyBYVDAMZNRXSHPE-FIALEDGQSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate
CID 10993890
[(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-yl] trifluoromethanesulfonate
CID 15359800
2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene
CID 13402781
Vusvxipfuymiia-uhfffaoysa-
CID 21578781
(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
(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
5-(Methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane
CID 122500534
5-But-3-enoxy-2-[4-(3,5-difluorophenyl)-3-fluorophenyl]thiane
CID 132263376
6a-(2-Fluorophenyl)-9-methoxy-3-methyl-1,7,8,9,10,10a-hexahydro-2-benzothiocine
CID 164006788
(E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one
CID 10336778
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-benzylsulfanylethanone
CID 10451438
CID 11200353
CID 11200353

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium?
The IUPAC name of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium (CID 10993891) is (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium.
What is the SMILES notation for (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium?
The canonical SMILES for (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium is C[C@@H]1CC[C@@H]2[C@@H](C1)OC[S+](Cc1ccccc1)C2(C)C.
What is the InChIKey of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium?
The InChIKey is BYVDAMZNRXSHPE-FIALEDGQSA-N. The full InChI is InChI=1S/C18H27OS/c1-14-9-10-16-17(11-14)19-13-20(18(16,2)3)12-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3/q+1/t14-,16-,17-,20?/m1/s1.
What are the key properties of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium?
(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium has a molecular weight of 291.48 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium is sourced from PubChem (CID 10993891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).