(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one

C12H16O3 — CID 132524529

IUPAC(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@H]1C(=O)C=CC2=C[C@@H](O)[C@H](O)C[C@@]21C
InChIInChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3/t7-,10+,11+,12+/m0/s1
InChIKeyJWUYTXSKGNYNRH-FZVWWSIASA-N
MW208.26 g/mol
LogP0.82
Rot. Bonds

About (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one

(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 132524529) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
PubChem CID132524529
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@H]1C(=O)C=CC2=C[C@@H](O)[C@H](O)C[C@@]21C
InChIInChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3/t7-,10+,11+,12+/m0/s1
InChIKeyJWUYTXSKGNYNRH-FZVWWSIASA-N
XLogP0.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one (CID 132524529) is (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one is C[C@H]1C(=O)C=CC2=C[C@@H](O)[C@H](O)C[C@@]21C.
What is the InChIKey of (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is JWUYTXSKGNYNRH-FZVWWSIASA-N. The full InChI is InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3/t7-,10+,11+,12+/m0/s1.
What are the key properties of (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 208.26 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 132524529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).