4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one

C18H26O4 — CID 85424513

IUPAC4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one
SMILESCC1C(=O)C=C2CCCCC2C1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3
InChIKeyUXKPJFAFIVQXBC-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.78
Rot. Bonds3

About 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one

4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one (PubChem CID 85424513) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one
PubChem CID85424513
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one
SMILESCC1C(=O)C=C2CCCCC2C1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3
InChIKeyUXKPJFAFIVQXBC-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 12900517
sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 23678668
3-methyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402284
(4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;hydrogen peroxide
CID 142984942
(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 166646217
(4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one
CID 70359108
8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 154513908
(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 10870995
6-ethyl-4-hydroxyoxan-2-one
CID 20679563
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
CID 126657431
(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 67932230
[(1R,3S,7S,8S,8aS)-8-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 51351910

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one?
The IUPAC name of 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one (CID 85424513) is 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one.
What is the SMILES notation for 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one?
The canonical SMILES for 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one is CC1C(=O)C=C2CCCCC2C1CCC1CC(O)CC(=O)O1.
What is the InChIKey of 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one?
The InChIKey is UXKPJFAFIVQXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3.
What are the key properties of 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one?
4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one has a molecular weight of 306.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one is sourced from PubChem (CID 85424513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).