[(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide

C22H35N2O2S- — CID 163137116

IUPAC[(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide
SMILESC=C(C)[C@@H]1CC[C@](C)([C@H]2CC[C@](C)(N=C=S)[C@H]3CC[C@@](C)(O)[C@H]([N-]C)[C@H]23)O1
InChIInChI=1S/C22H35N2O2S/c1-14(2)17-9-12-22(5,26-17)16-7-10-20(3,24-13-27)15-8-11-21(4,25)19(23-6)18(15)16/h15-19,25H,1,7-12H2,2-6H3/q-1/t15-,16-,17-,18-,19+,20-,21+,22+/m0/s1
InChIKeyNYJXINAHBBWMCC-WQAUDIEISA-N
MW391.60 g/mol
LogP4.92
Rot. Bonds4

About [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide

[(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide (PubChem CID 163137116) has the molecular formula C22H35N2O2S- and a molecular weight of 391.60 g/mol. Its IUPAC name is [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide.

Molecular Properties

Compound Name[(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide
PubChem CID163137116
Molecular FormulaC22H35N2O2S-
Molecular Weight391.60 g/mol
Exact Mass391.24
IUPAC Name[(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide
SMILESC=C(C)[C@@H]1CC[C@](C)([C@H]2CC[C@](C)(N=C=S)[C@H]3CC[C@@](C)(O)[C@H]([N-]C)[C@H]23)O1
InChIInChI=1S/C22H35N2O2S/c1-14(2)17-9-12-22(5,26-17)16-7-10-20(3,24-13-27)15-8-11-21(4,25)19(23-6)18(15)16/h15-19,25H,1,7-12H2,2-6H3/q-1/t15-,16-,17-,18-,19+,20-,21+,22+/m0/s1
InChIKeyNYJXINAHBBWMCC-WQAUDIEISA-N
XLogP4.92
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide?
The IUPAC name of [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide (CID 163137116) is [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide.
What is the SMILES notation for [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide?
The canonical SMILES for [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide is C=C(C)[C@@H]1CC[C@](C)([C@H]2CC[C@](C)(N=C=S)[C@H]3CC[C@@](C)(O)[C@H]([N-]C)[C@H]23)O1.
What is the InChIKey of [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide?
The InChIKey is NYJXINAHBBWMCC-WQAUDIEISA-N. The full InChI is InChI=1S/C22H35N2O2S/c1-14(2)17-9-12-22(5,26-17)16-7-10-20(3,24-13-27)15-8-11-21(4,25)19(23-6)18(15)16/h15-19,25H,1,7-12H2,2-6H3/q-1/t15-,16-,17-,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide?
[(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide has a molecular weight of 391.60 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5S,8S,8aS)-2-hydroxy-5-isothiocyanato-2,5-dimethyl-8-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methylazanide is sourced from PubChem (CID 163137116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).