(3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one

C17H30O — CID 167020153

IUPAC(3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
SMILESC[C@H]1CC[C@@H](C(C)(C)C)C[C@]2(C)C1C(=O)C[C@@H]2C
InChIInChI=1S/C17H30O/c1-11-7-8-13(16(3,4)5)10-17(6)12(2)9-14(18)15(11)17/h11-13,15H,7-10H2,1-6H3/t11-,12-,13+,15?,17-/m0/s1
InChIKeyPGVOQVGRQJGMKX-VLXHZYLXSA-N
MW250.43 g/mol
LogP4.70
Rot. Bonds

About (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one

(3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one (PubChem CID 167020153) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one.

Molecular Properties

Compound Name(3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
PubChem CID167020153
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
SMILESC[C@H]1CC[C@@H](C(C)(C)C)C[C@]2(C)C1C(=O)C[C@@H]2C
InChIInChI=1S/C17H30O/c1-11-7-8-13(16(3,4)5)10-17(6)12(2)9-14(18)15(11)17/h11-13,15H,7-10H2,1-6H3/t11-,12-,13+,15?,17-/m0/s1
InChIKeyPGVOQVGRQJGMKX-VLXHZYLXSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
The IUPAC name of (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one (CID 167020153) is (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one.
What is the SMILES notation for (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
The canonical SMILES for (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one is C[C@H]1CC[C@@H](C(C)(C)C)C[C@]2(C)C1C(=O)C[C@@H]2C.
What is the InChIKey of (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
The InChIKey is PGVOQVGRQJGMKX-VLXHZYLXSA-N. The full InChI is InChI=1S/C17H30O/c1-11-7-8-13(16(3,4)5)10-17(6)12(2)9-14(18)15(11)17/h11-13,15H,7-10H2,1-6H3/t11-,12-,13+,15?,17-/m0/s1.
What are the key properties of (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
(3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one has a molecular weight of 250.43 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one is sourced from PubChem (CID 167020153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).