[(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium

C22H37ClN2O2S — CID 163147752

IUPAC[(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H]1[C@@H]2[C@@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@](C)(N=C=S)[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C22H37ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,25-13-28)14-8-11-21(4,26)18(24-6)17(14)15/h14-18,26H,6-12,24H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1
InChIKeyMFBICDOGDVVFLD-QJUHQHJTSA-N
MW429.07 g/mol
LogP3.71
Rot. Bonds3

About [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium

[(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium (PubChem CID 163147752) has the molecular formula C22H37ClN2O2S and a molecular weight of 429.07 g/mol. Its IUPAC name is [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium.

Molecular Properties

Compound Name[(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium
PubChem CID163147752
Molecular FormulaC22H37ClN2O2S
Molecular Weight429.07 g/mol
Exact Mass428.23
IUPAC Name[(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H]1[C@@H]2[C@@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@](C)(N=C=S)[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C22H37ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,25-13-28)14-8-11-21(4,26)18(24-6)17(14)15/h14-18,26H,6-12,24H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1
InChIKeyMFBICDOGDVVFLD-QJUHQHJTSA-N
XLogP3.71
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.07
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium?
The IUPAC name of [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium (CID 163147752) is [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium.
What is the SMILES notation for [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium?
The canonical SMILES for [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium is [CH2-][NH2+][C@@H]1[C@@H]2[C@@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@](C)(N=C=S)[C@H]2CC[C@@]1(C)O.
What is the InChIKey of [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium?
The InChIKey is MFBICDOGDVVFLD-QJUHQHJTSA-N. The full InChI is InChI=1S/C22H37ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,25-13-28)14-8-11-21(4,26)18(24-6)17(14)15/h14-18,26H,6-12,24H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1.
What are the key properties of [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium?
[(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium has a molecular weight of 429.07 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium is sourced from PubChem (CID 163147752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).