(1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione

C15H20O2 — CID 636809

IUPAC(1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione
SMILESC[C@H]1C(=O)C=C2[C@@H]1CC(C)(C)C(=O)[C@@H]1C[C@]21C
InChIInChI=1S/C15H20O2/c1-8-9-6-14(2,3)13(17)11-7-15(11,4)10(9)5-12(8)16/h5,8-9,11H,6-7H2,1-4H3/t8-,9-,11+,15-/m1/s1
InChIKeyJMDSVFSLIQKRFD-LIEMUPCESA-N
MW232.32 g/mol
LogP2.77
Rot. Bonds

About (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione

(1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione (PubChem CID 636809) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione.

Molecular Properties

Compound Name(1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione
PubChem CID636809
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione
SMILESC[C@H]1C(=O)C=C2[C@@H]1CC(C)(C)C(=O)[C@@H]1C[C@]21C
InChIInChI=1S/C15H20O2/c1-8-9-6-14(2,3)13(17)11-7-15(11,4)10(9)5-12(8)16/h5,8-9,11H,6-7H2,1-4H3/t8-,9-,11+,15-/m1/s1
InChIKeyJMDSVFSLIQKRFD-LIEMUPCESA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione with MolForge

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Related Compounds

Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-
CID 44079
4,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-one
CID 13502875
1alpha,7alpha,10alphaH-Guaia-4,11-dien-3-one
CID 10082128
(1R,3aR,8aR)-1-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-3a,6-dimethyl-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 13943700
Aristolone
CID 165536
(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
CID 71717616
(4beta,5beta,6beta,7beta)-Aristol-9-en-8-one
CID 12305213
3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
CID 592057
Cyclocolorenone
CID 160491
Squamulosone
CID 636442

Frequently Asked Questions

What is the IUPAC name of (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione?
The IUPAC name of (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione (CID 636809) is (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione.
What is the SMILES notation for (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione?
The canonical SMILES for (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione is C[C@H]1C(=O)C=C2[C@@H]1CC(C)(C)C(=O)[C@@H]1C[C@]21C.
What is the InChIKey of (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione?
The InChIKey is JMDSVFSLIQKRFD-LIEMUPCESA-N. The full InChI is InChI=1S/C15H20O2/c1-8-9-6-14(2,3)13(17)11-7-15(11,4)10(9)5-12(8)16/h5,8-9,11H,6-7H2,1-4H3/t8-,9-,11+,15-/m1/s1.
What are the key properties of (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione?
(1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione has a molecular weight of 232.32 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4aR,5R,7bS)-3,3,5,7b-tetramethyl-1a,4,4a,5-tetrahydro-1H-cyclopropa[e]azulene-2,6-dione is sourced from PubChem (CID 636809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).