5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one

C18H28O4 — CID 56630809

IUPAC5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(CC1CC(C)(O)C(=O)O1)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C18H28O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-14,21H,4-10H2,1-3H3
InChIKeyNUEDYFJKYUMKRY-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.86
Rot. Bonds3

About 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one

5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one (PubChem CID 56630809) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one.

Molecular Properties

Compound Name5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one
PubChem CID56630809
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(CC1CC(C)(O)C(=O)O1)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C18H28O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-14,21H,4-10H2,1-3H3
InChIKeyNUEDYFJKYUMKRY-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one with MolForge

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Related Compounds

(3S,5S)-3-hydroxy-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 76328407
Spiro[cyclohept[e]indene-7(1H),2'(3'H)-furan]-3-acetic acid, 8-[(1S)-1,2-dihydroxy-1-methylethyl]tetradecahydro-alpha,3a,10b-trimethyl-5'-oxo-, (alphaR,3S,3aS,5aS,7S,8R,10aR,10bR)-
CID 5276952
Lancifodilactone F
CID 70697851
3-(4,4-Dimethyl-2-oxooxolan-3-yl)oxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53788609
(1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-Hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one
CID 139088261
(3R,5S)-5-[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
CID 10892216
5-(1-Bicyclo[2.2.1]heptanyl)-3-hydroxy-5-methyloxolan-2-one
CID 18436230
5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one
CID 18436231
5-(1,2,3,4,5,6,7,7a-Octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one
CID 18436234
5-(1,2,3,4,4b,5,6,7,8,8a,9,9a-Dodecahydrofluoren-4a-yl)-3-hydroxy-5-methyloxolan-2-one
CID 18436237
[(2R)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
CID 18666355
2-(4,4-Dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3,5-diethylcyclopentane-1-carboxylic acid
CID 53750549

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one?
The IUPAC name of 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one (CID 56630809) is 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one.
What is the SMILES notation for 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one?
The canonical SMILES for 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one is CC(CC1CC(C)(O)C(=O)O1)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one?
The InChIKey is NUEDYFJKYUMKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-14,21H,4-10H2,1-3H3.
What are the key properties of 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one?
5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one has a molecular weight of 308.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)propyl]-3-hydroxy-3-methyloxolan-2-one is sourced from PubChem (CID 56630809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).