(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one

C14H22O2 — CID 51003021

IUPAC(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESCOC1=C[C@]2(C)CC[C@H](C(C)C)[C@@H]2CC1=O
InChIInChI=1S/C14H22O2/c1-9(2)10-5-6-14(3)8-13(16-4)12(15)7-11(10)14/h8-11H,5-7H2,1-4H3/t10-,11+,14+/m1/s1
InChIKeyYGMMWUBZPPXGQY-SUNKGSAMSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds2

About (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one

(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one (PubChem CID 51003021) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
PubChem CID51003021
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESCOC1=C[C@]2(C)CC[C@H](C(C)C)[C@@H]2CC1=O
InChIInChI=1S/C14H22O2/c1-9(2)10-5-6-14(3)8-13(16-4)12(15)7-11(10)14/h8-11H,5-7H2,1-4H3/t10-,11+,14+/m1/s1
InChIKeyYGMMWUBZPPXGQY-SUNKGSAMSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one 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-Methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750836
4-Methoxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 86252818
(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 11255928
(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 101274660
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 134966011
methyl (1S,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 135042821
(1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one
CID 135061755
9-Methoxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
CID 162416553
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The IUPAC name of (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one (CID 51003021) is (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The canonical SMILES for (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one is COC1=C[C@]2(C)CC[C@H](C(C)C)[C@@H]2CC1=O.
What is the InChIKey of (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The InChIKey is YGMMWUBZPPXGQY-SUNKGSAMSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)10-5-6-14(3)8-13(16-4)12(15)7-11(10)14/h8-11H,5-7H2,1-4H3/t10-,11+,14+/m1/s1.
What are the key properties of (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one?
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one has a molecular weight of 222.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 51003021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).