N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide

C22H34N2O3S — CID 163034813

IUPACN-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide
SMILESCC1=C[C@@]2(O)[C@@H](CC1)[C@@](C)(NC=O)CC[C@@H]2[C@@]1(C)CC[C@@H](C(C)(C)N=C=S)O1
InChIInChI=1S/C22H34N2O3S/c1-15-6-7-16-20(4,23-13-25)10-8-17(22(16,26)12-15)21(5)11-9-18(27-21)19(2,3)24-14-28/h12-13,16-18,26H,6-11H2,1-5H3,(H,23,25)/t16-,17+,18-,20-,21+,22+/m0/s1
InChIKeyIDWJAJISNRTBQV-JPKYEYPISA-N
MW406.59 g/mol
LogP3.81
Rot. Bonds5

About N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide

N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide (PubChem CID 163034813) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide.

Molecular Properties

Compound NameN-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide
PubChem CID163034813
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC NameN-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide
SMILESCC1=C[C@@]2(O)[C@@H](CC1)[C@@](C)(NC=O)CC[C@@H]2[C@@]1(C)CC[C@@H](C(C)(C)N=C=S)O1
InChIInChI=1S/C22H34N2O3S/c1-15-6-7-16-20(4,23-13-25)10-8-17(22(16,26)12-15)21(5)11-9-18(27-21)19(2,3)24-14-28/h12-13,16-18,26H,6-11H2,1-5H3,(H,23,25)/t16-,17+,18-,20-,21+,22+/m0/s1
InChIKeyIDWJAJISNRTBQV-JPKYEYPISA-N
XLogP3.81
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide?
The IUPAC name of N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide (CID 163034813) is N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide.
What is the SMILES notation for N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide?
The canonical SMILES for N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide is CC1=C[C@@]2(O)[C@@H](CC1)[C@@](C)(NC=O)CC[C@@H]2[C@@]1(C)CC[C@@H](C(C)(C)N=C=S)O1.
What is the InChIKey of N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide?
The InChIKey is IDWJAJISNRTBQV-JPKYEYPISA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-15-6-7-16-20(4,23-13-25)10-8-17(22(16,26)12-15)21(5)11-9-18(27-21)19(2,3)24-14-28/h12-13,16-18,26H,6-11H2,1-5H3,(H,23,25)/t16-,17+,18-,20-,21+,22+/m0/s1.
What are the key properties of N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide?
N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide has a molecular weight of 406.59 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide is sourced from PubChem (CID 163034813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).