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

C15H22O — CID 98173139

IUPAC(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one
SMILESC[C@@H]1CC(=O)C2=C1CC(C)(C)C[C@@H]1C[C@@]21C
InChIInChI=1S/C15H22O/c1-9-5-12(16)13-11(9)8-14(2,3)6-10-7-15(10,13)4/h9-10H,5-8H2,1-4H3/t9-,10-,15-/m1/s1
InChIKeyMNXOCGDNDRLBMZ-IQMDTDKHSA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds

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

(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one (PubChem CID 98173139) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one.

Molecular Properties

Compound Name(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one
PubChem CID98173139
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one
SMILESC[C@@H]1CC(=O)C2=C1CC(C)(C)C[C@@H]1C[C@@]21C
InChIInChI=1S/C15H22O/c1-9-5-12(16)13-11(9)8-14(2,3)6-10-7-15(10,13)4/h9-10H,5-8H2,1-4H3/t9-,10-,15-/m1/s1
InChIKeyMNXOCGDNDRLBMZ-IQMDTDKHSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one?
The IUPAC name of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one (CID 98173139) is (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one.
What is the SMILES notation for (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one?
The canonical SMILES for (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one is C[C@@H]1CC(=O)C2=C1CC(C)(C)C[C@@H]1C[C@@]21C.
What is the InChIKey of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one?
The InChIKey is MNXOCGDNDRLBMZ-IQMDTDKHSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-12(16)13-11(9)8-14(2,3)6-10-7-15(10,13)4/h9-10H,5-8H2,1-4H3/t9-,10-,15-/m1/s1.
What are the key properties of (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one?
(1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one has a molecular weight of 218.34 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,5,6-hexahydrocyclopropa[h]azulen-7-one is sourced from PubChem (CID 98173139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).