(1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol

C12H20O — CID 102119554

IUPAC(1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol
SMILESCC1=CCC2[C@H](O)CCC[C@]2(C)C1
InChIInChI=1S/C12H20O/c1-9-5-6-10-11(13)4-3-7-12(10,2)8-9/h5,10-11,13H,3-4,6-8H2,1-2H3/t10?,11-,12-/m1/s1
InChIKeyGQPYDFAEBFXNIM-PQDIPPBSSA-N
MW180.29 g/mol
LogP2.89
Rot. Bonds

About (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol

(1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol (PubChem CID 102119554) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol
PubChem CID102119554
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol
SMILESCC1=CCC2[C@H](O)CCC[C@]2(C)C1
InChIInChI=1S/C12H20O/c1-9-5-6-10-11(13)4-3-7-12(10,2)8-9/h5,10-11,13H,3-4,6-8H2,1-2H3/t10?,11-,12-/m1/s1
InChIKeyGQPYDFAEBFXNIM-PQDIPPBSSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 88923566
7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 143095782
(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 71053122
(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143095760
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079
(3aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 154525596
(4S)-1,4,5,5-tetramethylcyclohexene
CID 145469931

Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol (CID 102119554) is (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol is CC1=CCC2[C@H](O)CCC[C@]2(C)C1.
What is the InChIKey of (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol?
The InChIKey is GQPYDFAEBFXNIM-PQDIPPBSSA-N. The full InChI is InChI=1S/C12H20O/c1-9-5-6-10-11(13)4-3-7-12(10,2)8-9/h5,10-11,13H,3-4,6-8H2,1-2H3/t10?,11-,12-/m1/s1.
What are the key properties of (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol?
(1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR)-4a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 102119554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).