(1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione

C12H12O3 — CID 127027944

IUPAC(1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
SMILESC[C@@H]1C(=O)C=CC2=CC(=O)C(O)=C[C@@]21C
InChIInChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3/t7-,12-/m1/s1
InChIKeyVLCRZPUGQUYCEU-JMCQJSRRSA-N
MW204.22 g/mol
LogP1.72
Rot. Bonds

About (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione

(1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione (PubChem CID 127027944) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
PubChem CID127027944
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
SMILESC[C@@H]1C(=O)C=CC2=CC(=O)C(O)=C[C@@]21C
InChIInChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3/t7-,12-/m1/s1
InChIKeyVLCRZPUGQUYCEU-JMCQJSRRSA-N
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The IUPAC name of (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione (CID 127027944) is (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione.
What is the SMILES notation for (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The canonical SMILES for (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione is C[C@@H]1C(=O)C=CC2=CC(=O)C(O)=C[C@@]21C.
What is the InChIKey of (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The InChIKey is VLCRZPUGQUYCEU-JMCQJSRRSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3/t7-,12-/m1/s1.
What are the key properties of (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
(1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione has a molecular weight of 204.22 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione is sourced from PubChem (CID 127027944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).