(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one

C15H24O4 — CID 11277186

IUPAC(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@](C)(O)[C@]2(O)C1
InChIInChI=1S/C15H24O4/c1-12(2,17)10-5-7-13(3)11(16)6-8-14(4,18)15(13,19)9-10/h6,8,10,17-19H,5,7,9H2,1-4H3/t10-,13+,14-,15+/m1/s1
InChIKeyMDAKMXLLYBUBPC-KAOXEZKKSA-N
MW268.35 g/mol
LogP1.18
Rot. Bonds1

About (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one

(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one (PubChem CID 11277186) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one
PubChem CID11277186
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@](C)(O)[C@]2(O)C1
InChIInChI=1S/C15H24O4/c1-12(2,17)10-5-7-13(3)11(16)6-8-14(4,18)15(13,19)9-10/h6,8,10,17-19H,5,7,9H2,1-4H3/t10-,13+,14-,15+/m1/s1
InChIKeyMDAKMXLLYBUBPC-KAOXEZKKSA-N
XLogP1.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one with MolForge

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Related Compounds

(4aS,6S,8aS)-4a-hydroxy-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 172677212
(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 11424984
(3R,5R,6R)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 162885101
(3S,5S,6S)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 10823738
9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione
CID 162862140
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
CID 14191352
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
(6R,9S)-9-(2-hydroxypropan-2-yl)tricyclo[4.4.1.01,6]undecan-2-one
CID 11969863
(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 23310174
5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 163044596
2-[4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol
CID 163027989

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one?
The IUPAC name of (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one (CID 11277186) is (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one?
The canonical SMILES for (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one is CC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@](C)(O)[C@]2(O)C1.
What is the InChIKey of (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one?
The InChIKey is MDAKMXLLYBUBPC-KAOXEZKKSA-N. The full InChI is InChI=1S/C15H24O4/c1-12(2,17)10-5-7-13(3)11(16)6-8-14(4,18)15(13,19)9-10/h6,8,10,17-19H,5,7,9H2,1-4H3/t10-,13+,14-,15+/m1/s1.
What are the key properties of (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one?
(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one has a molecular weight of 268.35 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one is sourced from PubChem (CID 11277186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).