(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione

C11H14O2 — CID 130992542

IUPAC(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
SMILESC=C1C(=O)CC[C@@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C11H14O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8H,1,3-6H2,2H3/t8-,11-/m1/s1
InChIKeyPGSDBCPXFUTKGV-LDYMZIIASA-N
MW178.23 g/mol
LogP1.89
Rot. Bonds

About (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione

(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione (PubChem CID 130992542) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
PubChem CID130992542
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
SMILESC=C1C(=O)CC[C@@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C11H14O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8H,1,3-6H2,2H3/t8-,11-/m1/s1
InChIKeyPGSDBCPXFUTKGV-LDYMZIIASA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione with MolForge

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Related Compounds

(4aS,8aS)-4a,8a-dimethyl-1-methylidene-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione;molecular hydrogen
CID 143680933
(6aS)-6a-methyl-1,2,4,5,6,8,9,9a-octahydrocyclopenta[f]quinoline-3,7-dione
CID 10536868
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(5R,10R,13R,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11869195
(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 124910219
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631886
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 57063288
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 164787898

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione (CID 130992542) is (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione is C=C1C(=O)CC[C@@]2(C)C(=O)CC[C@H]12.
What is the InChIKey of (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione?
The InChIKey is PGSDBCPXFUTKGV-LDYMZIIASA-N. The full InChI is InChI=1S/C11H14O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8H,1,3-6H2,2H3/t8-,11-/m1/s1.
What are the key properties of (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione?
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione has a molecular weight of 178.23 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 130992542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).