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

C15H22O2 — CID 125113704

IUPAC(1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione
SMILESC[C@@H]1CCC(=O)[C@]2(C)CC(=O)[C@@H]3[C@H]([C@H]12)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-5-6-10(17)15(4)7-9(16)12-13(11(8)15)14(12,2)3/h8,11-13H,5-7H2,1-4H3/t8-,11+,12-,13+,15+/m1/s1
InChIKeyBVVNDRXJWUAYST-IJSHJKMVSA-N
MW234.34 g/mol
LogP2.85
Rot. Bonds

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

(1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione (PubChem CID 125113704) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione.

Molecular Properties

Compound Name(1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione
PubChem CID125113704
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione
SMILESC[C@@H]1CCC(=O)[C@]2(C)CC(=O)[C@@H]3[C@H]([C@H]12)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-5-6-10(17)15(4)7-9(16)12-13(11(8)15)14(12,2)3/h8,11-13H,5-7H2,1-4H3/t8-,11+,12-,13+,15+/m1/s1
InChIKeyBVVNDRXJWUAYST-IJSHJKMVSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1aR,3aS,7R,7aS,7bS)-1,1,3a,7-tetramethyl-1a,3,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalen-2-one
CID 10987804
(3R,5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 91746460
(3R,5R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 6432686
(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 59006266
(4S,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 24816379
(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
CID 15385781
7,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 22559980
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
CID 10920759
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162

Frequently Asked Questions

What is the IUPAC name of (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione?
The IUPAC name of (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) is (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione.
What is the SMILES notation for (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione?
The canonical SMILES for (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione is C[C@@H]1CCC(=O)[C@]2(C)CC(=O)[C@@H]3[C@H]([C@H]12)C3(C)C.
What is the InChIKey of (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione?
The InChIKey is BVVNDRXJWUAYST-IJSHJKMVSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-6-10(17)15(4)7-9(16)12-13(11(8)15)14(12,2)3/h8,11-13H,5-7H2,1-4H3/t8-,11+,12-,13+,15+/m1/s1.
What are the key properties of (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione?
(1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione has a molecular weight of 234.34 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aR,7R,7aS,7bS)-1,1,3a,7-tetramethyl-3,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione is sourced from PubChem (CID 125113704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).