4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one

C15H26O4 — CID 162921211

IUPAC4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
SMILESCC1C(=O)CC2C(C1O)C(C(C)(C)O)CCC2(C)O
InChIInChI=1S/C15H26O4/c1-8-11(16)7-10-12(13(8)17)9(14(2,3)18)5-6-15(10,4)19/h8-10,12-13,17-19H,5-7H2,1-4H3
InChIKeyZASMGHSREUVBCZ-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.12
Rot. Bonds1

About 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one

4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one (PubChem CID 162921211) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
PubChem CID162921211
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
SMILESCC1C(=O)CC2C(C1O)C(C(C)(C)O)CCC2(C)O
InChIInChI=1S/C15H26O4/c1-8-11(16)7-10-12(13(8)17)9(14(2,3)18)5-6-15(10,4)19/h8-10,12-13,17-19H,5-7H2,1-4H3
InChIKeyZASMGHSREUVBCZ-UHFFFAOYSA-N
XLogP1.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4aR,5S,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 124857665
6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 72796568
(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 11129379
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
(1S,4R,4aS,5S,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 90838140
7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one
CID 163115910
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734
(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol
CID 44559304
(1S,2R,4aR,8R,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 10038055
(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
CID 102033115
(9R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 146157977

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The IUPAC name of 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one (CID 162921211) is 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one.
What is the SMILES notation for 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The canonical SMILES for 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one is CC1C(=O)CC2C(C1O)C(C(C)(C)O)CCC2(C)O.
What is the InChIKey of 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The InChIKey is ZASMGHSREUVBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-8-11(16)7-10-12(13(8)17)9(14(2,3)18)5-6-15(10,4)19/h8-10,12-13,17-19H,5-7H2,1-4H3.
What are the key properties of 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one has a molecular weight of 270.37 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 162921211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).