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

C15H20O2 — CID 10537549

IUPAC(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione
SMILESC[C@@H]1CC(=O)C2=C1C(=O)C(C)(C)C[C@H]1C[C@@]21C
InChIInChI=1S/C15H20O2/c1-8-5-10(16)12-11(8)13(17)14(2,3)6-9-7-15(9,12)4/h8-9H,5-7H2,1-4H3/t8-,9+,15-/m1/s1
InChIKeyPUPACQJMSZEBOJ-CEFVDNRUSA-N
MW232.32 g/mol
LogP2.92
Rot. Bonds

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

(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione (PubChem CID 10537549) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione.

Molecular Properties

Compound Name(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione
PubChem CID10537549
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione
SMILESC[C@@H]1CC(=O)C2=C1C(=O)C(C)(C)C[C@H]1C[C@@]21C
InChIInChI=1S/C15H20O2/c1-8-5-10(16)12-11(8)13(17)14(2,3)6-9-7-15(9,12)4/h8-9H,5-7H2,1-4H3/t8-,9+,15-/m1/s1
InChIKeyPUPACQJMSZEBOJ-CEFVDNRUSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione?
The IUPAC name of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione (CID 10537549) is (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione.
What is the SMILES notation for (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione?
The canonical SMILES for (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione is C[C@@H]1CC(=O)C2=C1C(=O)C(C)(C)C[C@H]1C[C@@]21C.
What is the InChIKey of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione?
The InChIKey is PUPACQJMSZEBOJ-CEFVDNRUSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-5-10(16)12-11(8)13(17)14(2,3)6-9-7-15(9,12)4/h8-9H,5-7H2,1-4H3/t8-,9+,15-/m1/s1.
What are the key properties of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione?
(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione has a molecular weight of 232.32 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6-tetrahydro-1H-cyclopropa[h]azulene-4,7-dione is sourced from PubChem (CID 10537549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).