(3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one

C14H24O — CID 13133867

IUPAC(3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESCC(C)(C)[C@H]1CC[C@H]2CCC[C@H]2C(=O)C1
InChIInChI=1S/C14H24O/c1-14(2,3)11-8-7-10-5-4-6-12(10)13(15)9-11/h10-12H,4-9H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyBRQWBXRHUTUIOE-GRYCIOLGSA-N
MW208.34 g/mol
LogP3.82
Rot. Bonds

About (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one

(3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (PubChem CID 13133867) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
PubChem CID13133867
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESCC(C)(C)[C@H]1CC[C@H]2CCC[C@H]2C(=O)C1
InChIInChI=1S/C14H24O/c1-14(2,3)11-8-7-10-5-4-6-12(10)13(15)9-11/h10-12H,4-9H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyBRQWBXRHUTUIOE-GRYCIOLGSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The IUPAC name of (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (CID 13133867) is (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.
What is the SMILES notation for (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The canonical SMILES for (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is CC(C)(C)[C@H]1CC[C@H]2CCC[C@H]2C(=O)C1.
What is the InChIKey of (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The InChIKey is BRQWBXRHUTUIOE-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H24O/c1-14(2,3)11-8-7-10-5-4-6-12(10)13(15)9-11/h10-12H,4-9H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
(3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one has a molecular weight of 208.34 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is sourced from PubChem (CID 13133867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).