(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one

C13H20O2 — CID 135075573

IUPAC(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one
SMILESCOC1C[C@H]2CCCC(=O)[C@]23CCC[C@H]13
InChIInChI=1S/C13H20O2/c1-15-11-8-9-4-2-6-12(14)13(9)7-3-5-10(11)13/h9-11H,2-8H2,1H3/t9-,10-,11?,13-/m1/s1
InChIKeyFWYJOZSJSNGZGR-SQNVCAFISA-N
MW208.30 g/mol
LogP2.56
Rot. Bonds1

About (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one

(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one (PubChem CID 135075573) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one.

Molecular Properties

Compound Name(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one
PubChem CID135075573
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one
SMILESCOC1C[C@H]2CCCC(=O)[C@]23CCC[C@H]13
InChIInChI=1S/C13H20O2/c1-15-11-8-9-4-2-6-12(14)13(9)7-3-5-10(11)13/h9-11H,2-8H2,1H3/t9-,10-,11?,13-/m1/s1
InChIKeyFWYJOZSJSNGZGR-SQNVCAFISA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one with MolForge

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Related Compounds

(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one
CID 10634451
(1S,2S,5S,8S)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one
CID 76311441
(1S,6S,9S)-9-tert-butyloxy-1-methyl-bicyclo[4.3.0]nonan-4-one
CID 11085450
(1S,6S,7S,9S)-9-hydroxy-6-methyltricyclo[5.2.1.01,6]decan-10-one
CID 11344355
(1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 11665879
(2S,3S,3aR,7aR)-2-hydroxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 62706453
(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
CID 135066680
(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one
CID 135066681
(1R,3aR,7aR,9R)-9-hydroxy-1,10,10-trimethyltetrahydro-1H-3a,7a-propanoinden-5(4H)-one
CID 162786792
(3aR,6aR,9aR)-8-hydroxy-6a,9,9-trimethyldecahydro-4H-cyclopenta[d]inden-4-one
CID 162786823
(1R,6R)-8-hydroxy-9,9-dimethyltricyclo[4.3.3.01,6]dodecan-3-one
CID 162786853
(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 10105046

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one?
The IUPAC name of (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one (CID 135075573) is (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one.
What is the SMILES notation for (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one?
The canonical SMILES for (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one is COC1C[C@H]2CCCC(=O)[C@]23CCC[C@H]13.
What is the InChIKey of (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one?
The InChIKey is FWYJOZSJSNGZGR-SQNVCAFISA-N. The full InChI is InChI=1S/C13H20O2/c1-15-11-8-9-4-2-6-12(14)13(9)7-3-5-10(11)13/h9-11H,2-8H2,1H3/t9-,10-,11?,13-/m1/s1.
What are the key properties of (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one?
(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one has a molecular weight of 208.30 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one is sourced from PubChem (CID 135075573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).