(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one

C16H20O3 — CID 102267055

IUPAC(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one
SMILESCCOc1cc2c(cc1OC)[C@H]1CCC(=O)[C@@]1(C)C2
InChIInChI=1S/C16H20O3/c1-4-19-14-7-10-9-16(2)12(5-6-15(16)17)11(10)8-13(14)18-3/h7-8,12H,4-6,9H2,1-3H3/t12-,16+/m1/s1
InChIKeyCDCOWMDIESLNDD-WBMJQRKESA-N
MW260.33 g/mol
LogP3.10
Rot. Bonds3

About (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one

(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one (PubChem CID 102267055) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one.

Molecular Properties

Compound Name(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one
PubChem CID102267055
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one
SMILESCCOc1cc2c(cc1OC)[C@H]1CCC(=O)[C@@]1(C)C2
InChIInChI=1S/C16H20O3/c1-4-19-14-7-10-9-16(2)12(5-6-15(16)17)11(10)8-13(14)18-3/h7-8,12H,4-6,9H2,1-3H3/t12-,16+/m1/s1
InChIKeyCDCOWMDIESLNDD-WBMJQRKESA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one with MolForge

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Related Compounds

5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
1-ethyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
CID 82131364
(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10787419
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 2315649
6-ethoxy-2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 149158752
7-ethoxy-6-methoxy-1-(2,4,5-trimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 5135970
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
(1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one
CID 132546579

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one?
The IUPAC name of (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one (CID 102267055) is (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one.
What is the SMILES notation for (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one?
The canonical SMILES for (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one is CCOc1cc2c(cc1OC)[C@H]1CCC(=O)[C@@]1(C)C2.
What is the InChIKey of (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one?
The InChIKey is CDCOWMDIESLNDD-WBMJQRKESA-N. The full InChI is InChI=1S/C16H20O3/c1-4-19-14-7-10-9-16(2)12(5-6-15(16)17)11(10)8-13(14)18-3/h7-8,12H,4-6,9H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one?
(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one has a molecular weight of 260.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one is sourced from PubChem (CID 102267055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).