(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione

C14H20O2 — CID 15385781

IUPAC(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
SMILESCC1(C)[C@@H]2[C@H]1CC[C@]1(C)C(=O)CCC(=O)[C@@H]21
InChIInChI=1S/C14H20O2/c1-13(2)8-6-7-14(3)10(16)5-4-9(15)12(14)11(8)13/h8,11-12H,4-7H2,1-3H3/t8-,11-,12+,14-/m1/s1
InChIKeyFKOKHQSDRFQWNI-PKINLEFWSA-N
MW220.31 g/mol
LogP2.61
Rot. Bonds

About (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione

(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione (PubChem CID 15385781) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione.

Molecular Properties

Compound Name(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
PubChem CID15385781
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
SMILESCC1(C)[C@@H]2[C@H]1CC[C@]1(C)C(=O)CCC(=O)[C@@H]21
InChIInChI=1S/C14H20O2/c1-13(2)8-6-7-14(3)10(16)5-4-9(15)12(14)11(8)13/h8,11-12H,4-7H2,1-3H3/t8-,11-,12+,14-/m1/s1
InChIKeyFKOKHQSDRFQWNI-PKINLEFWSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione with MolForge

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Related Compounds

(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 7099871
(1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione
CID 125113704
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475
(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one
CID 124748765
CID 58356492
CID 58356492
(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol
CID 162978701
1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
CID 14038848

Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione?
The IUPAC name of (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione (CID 15385781) is (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione.
What is the SMILES notation for (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione?
The canonical SMILES for (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione is CC1(C)[C@@H]2[C@H]1CC[C@]1(C)C(=O)CCC(=O)[C@@H]21.
What is the InChIKey of (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione?
The InChIKey is FKOKHQSDRFQWNI-PKINLEFWSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2)8-6-7-14(3)10(16)5-4-9(15)12(14)11(8)13/h8,11-12H,4-7H2,1-3H3/t8-,11-,12+,14-/m1/s1.
What are the key properties of (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione?
(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione has a molecular weight of 220.31 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione is sourced from PubChem (CID 15385781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).