3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

C15H22O4 — CID 14543481

IUPAC3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1C(O)CCC2=CC(=O)C(C(C)(O)CO)=CC21C
InChIInChI=1S/C15H22O4/c1-9-12(17)5-4-10-6-13(18)11(7-14(9,10)2)15(3,19)8-16/h6-7,9,12,16-17,19H,4-5,8H2,1-3H3
InChIKeyCWFCAEMLSXIZOZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.96
Rot. Bonds2

About 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 14543481) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID14543481
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1C(O)CCC2=CC(=O)C(C(C)(O)CO)=CC21C
InChIInChI=1S/C15H22O4/c1-9-12(17)5-4-10-6-13(18)11(7-14(9,10)2)15(3,19)8-16/h6-7,9,12,16-17,19H,4-5,8H2,1-3H3
InChIKeyCWFCAEMLSXIZOZ-UHFFFAOYSA-N
XLogP0.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one with MolForge

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Related Compounds

[(1R,2R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methyl-3-methylsulfanylprop-2-enoate
CID 162883872
(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14830799
(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 162865831
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 15840712
[4-hydroxy-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 73112071
5-butyl-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 70995371
(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57376006
S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
CID 91351887
6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 14543466
(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 129233103
(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54239813

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 14543481) is 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is CC1C(O)CCC2=CC(=O)C(C(C)(O)CO)=CC21C.
What is the InChIKey of 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is CWFCAEMLSXIZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-12(17)5-4-10-6-13(18)11(7-14(9,10)2)15(3,19)8-16/h6-7,9,12,16-17,19H,4-5,8H2,1-3H3.
What are the key properties of 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 266.34 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 14543481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).