S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate

C17H26O2S — CID 53381640

IUPACS-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate
SMILESCC(C)(C)SC(=O)[C@@H]1CC/C=C\C[C@@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C17H26O2S/c1-16(2,3)20-15(19)12-8-6-5-7-11-17(4)13(12)9-10-14(17)18/h5,7,12-13H,6,8-11H2,1-4H3/b7-5-/t12-,13-,17-/m1/s1
InChIKeyKRTNZHDVMKOUJC-JBWZXEEISA-N
MW294.46 g/mol
LogP4.39
Rot. Bonds1

About S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate

S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate (PubChem CID 53381640) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate.

Molecular Properties

Compound NameS-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate
PubChem CID53381640
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC NameS-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate
SMILESCC(C)(C)SC(=O)[C@@H]1CC/C=C\C[C@@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C17H26O2S/c1-16(2,3)20-15(19)12-8-6-5-7-11-17(4)13(12)9-10-14(17)18/h5,7,12-13H,6,8-11H2,1-4H3/b7-5-/t12-,13-,17-/m1/s1
InChIKeyKRTNZHDVMKOUJC-JBWZXEEISA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate?
The IUPAC name of S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate (CID 53381640) is S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate.
What is the SMILES notation for S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate?
The canonical SMILES for S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate is CC(C)(C)SC(=O)[C@@H]1CC/C=C\C[C@@]2(C)C(=O)CC[C@H]12.
What is the InChIKey of S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate?
The InChIKey is KRTNZHDVMKOUJC-JBWZXEEISA-N. The full InChI is InChI=1S/C17H26O2S/c1-16(2,3)20-15(19)12-8-6-5-7-11-17(4)13(12)9-10-14(17)18/h5,7,12-13H,6,8-11H2,1-4H3/b7-5-/t12-,13-,17-/m1/s1.
What are the key properties of S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate?
S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate has a molecular weight of 294.46 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate is sourced from PubChem (CID 53381640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).