(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione

C13H18O2 — CID 23631696

IUPAC(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
SMILESCC1(C)C(=O)CC[C@]23C[C@H]2C(=O)CC[C@H]13
InChIInChI=1S/C13H18O2/c1-12(2)10-4-3-9(14)8-7-13(8,10)6-5-11(12)15/h8,10H,3-7H2,1-2H3/t8-,10+,13-/m0/s1
InChIKeyIGQPRZNUPQSHSB-PLMOITTCSA-N
MW206.28 g/mol
LogP2.36
Rot. Bonds

About (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione

(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione (PubChem CID 23631696) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione.

Molecular Properties

Compound Name(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
PubChem CID23631696
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
SMILESCC1(C)C(=O)CC[C@]23C[C@H]2C(=O)CC[C@H]13
InChIInChI=1S/C13H18O2/c1-12(2)10-4-3-9(14)8-7-13(8,10)6-5-11(12)15/h8,10H,3-7H2,1-2H3/t8-,10+,13-/m0/s1
InChIKeyIGQPRZNUPQSHSB-PLMOITTCSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
CID 15450099
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(4aS,7S,8aS,10aR)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 46223441
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 68663374
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-5-one
CID 162623235
(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
CID 98173220
(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 10735767
(4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one
CID 163098759
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 14079468
(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one
CID 167632082

Frequently Asked Questions

What is the IUPAC name of (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione?
The IUPAC name of (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione (CID 23631696) is (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione.
What is the SMILES notation for (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione?
The canonical SMILES for (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione is CC1(C)C(=O)CC[C@]23C[C@H]2C(=O)CC[C@H]13.
What is the InChIKey of (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione?
The InChIKey is IGQPRZNUPQSHSB-PLMOITTCSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2)10-4-3-9(14)8-7-13(8,10)6-5-11(12)15/h8,10H,3-7H2,1-2H3/t8-,10+,13-/m0/s1.
What are the key properties of (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione?
(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione has a molecular weight of 206.28 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione is sourced from PubChem (CID 23631696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).