(1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one

C15H22O — CID 10082127

IUPAC(1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one
SMILESC[C@H]1C(=O)C=C2[C@H]1CC(C)(C)C[C@H]1C[C@@]21C
InChIInChI=1S/C15H22O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h5,9-11H,6-8H2,1-4H3/t9-,10+,11+,15-/m1/s1
InChIKeyNJTKXUKZKQTHNI-DZHLUBAWSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one

(1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one (PubChem CID 10082127) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one
PubChem CID10082127
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one
SMILESC[C@H]1C(=O)C=C2[C@H]1CC(C)(C)C[C@H]1C[C@@]21C
InChIInChI=1S/C15H22O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h5,9-11H,6-8H2,1-4H3/t9-,10+,11+,15-/m1/s1
InChIKeyNJTKXUKZKQTHNI-DZHLUBAWSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one with MolForge

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Related Compounds

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Cedrenone
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1alpha,7alpha,10alphaH-Guaia-4,11-dien-3-one
CID 10082128
Aristolone
CID 165536
3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one
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(1R,6S)-4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one
CID 10057675
(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione
CID 15377905
1(10)-Aristolen-2-one
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(4beta,5beta,6beta,7beta)-Aristol-9-en-8-one
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Cyclocolorenone
CID 160491

Frequently Asked Questions

What is the IUPAC name of (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one?
The IUPAC name of (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one (CID 10082127) is (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one.
What is the SMILES notation for (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one?
The canonical SMILES for (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one is C[C@H]1C(=O)C=C2[C@H]1CC(C)(C)C[C@H]1C[C@@]21C.
What is the InChIKey of (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one?
The InChIKey is NJTKXUKZKQTHNI-DZHLUBAWSA-N. The full InChI is InChI=1S/C15H22O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h5,9-11H,6-8H2,1-4H3/t9-,10+,11+,15-/m1/s1.
What are the key properties of (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one?
(1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one has a molecular weight of 218.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one is sourced from PubChem (CID 10082127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).