(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

C12H18O2 — CID 71665668

IUPAC(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESC[C@H]1CCC[C@]2(C)CC(=O)C=C[C@@]12O
InChIInChI=1S/C12H18O2/c1-9-4-3-6-11(2)8-10(13)5-7-12(9,11)14/h5,7,9,14H,3-4,6,8H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyRTYOTMKUFIVWRN-MVWJERBFSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds

About (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 71665668) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID71665668
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESC[C@H]1CCC[C@]2(C)CC(=O)C=C[C@@]12O
InChIInChI=1S/C12H18O2/c1-9-4-3-6-11(2)8-10(13)5-7-12(9,11)14/h5,7,9,14H,3-4,6,8H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyRTYOTMKUFIVWRN-MVWJERBFSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

4a,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 565274
(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 135046117
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
(1R,2S,6S,9S)-2,6-dimethyltricyclo[7.2.1.01,6]dodecan-8-one
CID 10536289
(4S,4aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 3032717
(4aS,6R,8aR)-4a,8a-dimethyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 11031401
trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
CID 138706462
(6S,10S)-10-hydroxy-3-methoxy-6,10-dimethylspiro[4.5]dec-3-en-2-one
CID 134856968
4-hydroxy-1,4,12-trimethylspiro[4.7]dodecan-3-one
CID 71103192
2-methyl-1-(1-methylcyclononyl)cyclotetradecan-1-ol
CID 130369263

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one (CID 71665668) is (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one is C[C@H]1CCC[C@]2(C)CC(=O)C=C[C@@]12O.
What is the InChIKey of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is RTYOTMKUFIVWRN-MVWJERBFSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-4-3-6-11(2)8-10(13)5-7-12(9,11)14/h5,7,9,14H,3-4,6,8H2,1-2H3/t9-,11+,12+/m0/s1.
What are the key properties of (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 71665668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).