2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide

C22H35N2O2S- — CID 163119265

IUPAC2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide
SMILESC=C1CC[C@H]([C@@]2(C)CC[C@@H](C(C)(C)[N-]C)O2)[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2N=C=S
InChIInChI=1S/C22H35N2O2S/c1-14-7-8-16(22(5)12-10-17(26-22)20(2,3)23-6)18-15(14)9-11-21(4,25)19(18)24-13-27/h15-19,25H,1,7-12H2,2-6H3/q-1/t15-,16+,17+,18+,19-,21-,22-/m1/s1
InChIKeyGIMGHYKUZUMTGZ-YHTKHXHBSA-N
MW391.60 g/mol
LogP4.92
Rot. Bonds4

About 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide

2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide (PubChem CID 163119265) has the molecular formula C22H35N2O2S- and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide.

Molecular Properties

Compound Name2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide
PubChem CID163119265
Molecular FormulaC22H35N2O2S-
Molecular Weight391.60 g/mol
Exact Mass391.24
IUPAC Name2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide
SMILESC=C1CC[C@H]([C@@]2(C)CC[C@@H](C(C)(C)[N-]C)O2)[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2N=C=S
InChIInChI=1S/C22H35N2O2S/c1-14-7-8-16(22(5)12-10-17(26-22)20(2,3)23-6)18-15(14)9-11-21(4,25)19(18)24-13-27/h15-19,25H,1,7-12H2,2-6H3/q-1/t15-,16+,17+,18+,19-,21-,22-/m1/s1
InChIKeyGIMGHYKUZUMTGZ-YHTKHXHBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide?
The IUPAC name of 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide (CID 163119265) is 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide.
What is the SMILES notation for 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide?
The canonical SMILES for 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide is C=C1CC[C@H]([C@@]2(C)CC[C@@H](C(C)(C)[N-]C)O2)[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2N=C=S.
What is the InChIKey of 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide?
The InChIKey is GIMGHYKUZUMTGZ-YHTKHXHBSA-N. The full InChI is InChI=1S/C22H35N2O2S/c1-14-7-8-16(22(5)12-10-17(26-22)20(2,3)23-6)18-15(14)9-11-21(4,25)19(18)24-13-27/h15-19,25H,1,7-12H2,2-6H3/q-1/t15-,16+,17+,18+,19-,21-,22-/m1/s1.
What are the key properties of 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide?
2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-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 2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide is sourced from PubChem (CID 163119265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).