[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate

C28H45NO4S — CID 174833165

IUPAC[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)CSC#N)C2.CCCCC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26O2.C13H19NO2S/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3;1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h11-12H,5-10H2,1-4H3;9-10H,4-7H2,1-3H3/t11-,12+,15-;9-,10?,13-/m11/s1
InChIKeyAYYLDUGUQASZIG-COLAZYQYSA-N
MW491.74 g/mol
LogP6.89
Rot. Bonds7

About [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate (PubChem CID 174833165) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate.

Molecular Properties

Compound Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
PubChem CID174833165
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)CSC#N)C2.CCCCC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26O2.C13H19NO2S/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3;1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h11-12H,5-10H2,1-4H3;9-10H,4-7H2,1-3H3/t11-,12+,15-;9-,10?,13-/m11/s1
InChIKeyAYYLDUGUQASZIG-COLAZYQYSA-N
XLogP6.89
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate with MolForge

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Related Compounds

bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-propan-2-ylsulfanylacetate
CID 112725634
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 174747103
2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid
CID 174393297
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
CID 78925584
(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate
CID 174453744
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
The IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate (CID 174833165) is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate.
What is the SMILES notation for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
The canonical SMILES for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is CC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)CSC#N)C2.CCCCC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
The InChIKey is AYYLDUGUQASZIG-COLAZYQYSA-N. The full InChI is InChI=1S/C15H26O2.C13H19NO2S/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3;1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h11-12H,5-10H2,1-4H3;9-10H,4-7H2,1-3H3/t11-,12+,15-;9-,10?,13-/m11/s1.
What are the key properties of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate has a molecular weight of 491.74 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is sourced from PubChem (CID 174833165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).