(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one

C12H18O2 — CID 164781623

IUPAC(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CCC=C[C@@]12O
InChIInChI=1S/C12H18O2/c1-9-10(13)5-8-11(2)6-3-4-7-12(9,11)14/h4,7,9,14H,3,5-6,8H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyWKQNOOCKVDNUOO-MVWJERBFSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds

About (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one

(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one (PubChem CID 164781623) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
PubChem CID164781623
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CCC=C[C@@]12O
InChIInChI=1S/C12H18O2/c1-9-10(13)5-8-11(2)6-3-4-7-12(9,11)14/h4,7,9,14H,3,5-6,8H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyWKQNOOCKVDNUOO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

Aspermytin A
CID 9993091
3-(2-Hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 75079051
Libertalide B
CID 139589847
9alpha-Hydroxyisopimara-8(14),15-dien-7-one
CID 11347196
Petasitolone
CID 5320506
Libertalide C
CID 139589848
Eutyscoparin D
CID 164614410
Eutyscoparin C
CID 164628195
(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 102519765
Viridicatumone A
CID 146682790
1-[(1R,2R,4aR,6S)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
CID 44355236
(4aR,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 49831849

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one (CID 164781623) is (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one is C[C@H]1C(=O)CC[C@@]2(C)CCC=C[C@@]12O.
What is the InChIKey of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
The InChIKey is WKQNOOCKVDNUOO-MVWJERBFSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-10(13)5-8-11(2)6-3-4-7-12(9,11)14/h4,7,9,14H,3,5-6,8H2,1-2H3/t9-,11+,12+/m0/s1.
What are the key properties of (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
(1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-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 (1R,4aR,8aR)-8a-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 164781623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).