4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one

C13H20O2 — CID 10856703

IUPAC4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one
SMILESCC(=O)CC[C@H]1CCC[C@H]2CCOC=C12
InChIInChI=1S/C13H20O2/c1-10(14)5-6-11-3-2-4-12-7-8-15-9-13(11)12/h9,11-12H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyWZEIDANJFWQCRU-NEPJUHHUSA-N
MW208.30 g/mol
LogP3.08
Rot. Bonds3

About 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one

4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one (PubChem CID 10856703) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one
PubChem CID10856703
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one
SMILESCC(=O)CC[C@H]1CCC[C@H]2CCOC=C12
InChIInChI=1S/C13H20O2/c1-10(14)5-6-11-3-2-4-12-7-8-15-9-13(11)12/h9,11-12H,2-8H2,1H3/t11-,12+/m1/s1
InChIKeyWZEIDANJFWQCRU-NEPJUHHUSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one with MolForge

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Related Compounds

(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
CID 163029229
(4R,4aS,7R,8S)-4,7-dimethyl-8-(3-oxobutyl)-4,4a,5,6,7,8-hexahydroisochromen-3-one
CID 21631199
3-(3,4-dihydro-2H-pyran-5-yl)cyclohexanone
CID 12461795
2-Cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090573
4-[(1S,2Z)-3-(2-hydroxyethyl)-2-(methoxymethylidene)cyclohexyl]butan-2-one
CID 134882177
4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one
CID 134882451
5-methoxy-3,4,6,7,8,8a,9,9a-octahydro-2H-anthracen-1-one
CID 53766796
4,7-Dimethyl-8-(3-oxobutyl)-4,4a,5,6,7,8-hexahydroisochromen-3-one
CID 73815170
4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
CID 90139689
2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate
CID 134176252
3-(2-Ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one
CID 141089272
1-[(2E)-3-(2-hydroxyethyl)-2-(hydroxymethylidene)cyclohexyl]pentan-3-one
CID 141802620

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one?
The IUPAC name of 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one (CID 10856703) is 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one.
What is the SMILES notation for 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one?
The canonical SMILES for 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one is CC(=O)CC[C@H]1CCC[C@H]2CCOC=C12.
What is the InChIKey of 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one?
The InChIKey is WZEIDANJFWQCRU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)5-6-11-3-2-4-12-7-8-15-9-13(11)12/h9,11-12H,2-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one?
4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8R)-4,4a,5,6,7,8-hexahydro-3H-isochromen-8-yl]butan-2-one is sourced from PubChem (CID 10856703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).