(3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]

C17H30 — CID 140778076

IUPAC(3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]
SMILESCC(C)(C)C1CCC2(CC1)C[C@H]1CCC[C@H]1C2
InChIInChI=1S/C17H30/c1-16(2,3)15-7-9-17(10-8-15)11-13-5-4-6-14(13)12-17/h13-15H,4-12H2,1-3H3/t13-,14+,15?,17?
InChIKeyOCTYAYMQYIUQGV-KWOWKCNFSA-N
MW234.43 g/mol
LogP5.42
Rot. Bonds

About (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]

(3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane] (PubChem CID 140778076) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane].

Molecular Properties

Compound Name(3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]
PubChem CID140778076
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name(3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]
SMILESCC(C)(C)C1CCC2(CC1)C[C@H]1CCC[C@H]1C2
InChIInChI=1S/C17H30/c1-16(2,3)15-7-9-17(10-8-15)11-13-5-4-6-14(13)12-17/h13-15H,4-12H2,1-3H3/t13-,14+,15?,17?
InChIKeyOCTYAYMQYIUQGV-KWOWKCNFSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]?
The IUPAC name of (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane] (CID 140778076) is (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane].
What is the SMILES notation for (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]?
The canonical SMILES for (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane] is CC(C)(C)C1CCC2(CC1)C[C@H]1CCC[C@H]1C2.
What is the InChIKey of (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]?
The InChIKey is OCTYAYMQYIUQGV-KWOWKCNFSA-N. The full InChI is InChI=1S/C17H30/c1-16(2,3)15-7-9-17(10-8-15)11-13-5-4-6-14(13)12-17/h13-15H,4-12H2,1-3H3/t13-,14+,15?,17?.
What are the key properties of (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane]?
(3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane] has a molecular weight of 234.43 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4'-tert-butylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,1'-cyclohexane] is sourced from PubChem (CID 140778076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).