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

C13H14O3 — CID 127028249

IUPAC(1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
SMILESCOC1=C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@H]2C
InChIInChI=1S/C13H14O3/c1-8-10(14)5-4-9-6-11(15)12(16-3)7-13(8,9)2/h4-8H,1-3H3/t8-,13-/m1/s1
InChIKeyXBZLOAHFAPHEHT-AMIZOPFISA-N
MW218.25 g/mol
LogP1.81
Rot. Bonds1

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

(1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione (PubChem CID 127028249) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
PubChem CID127028249
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
SMILESCOC1=C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@H]2C
InChIInChI=1S/C13H14O3/c1-8-10(14)5-4-9-6-11(15)12(16-3)7-13(8,9)2/h4-8H,1-3H3/t8-,13-/m1/s1
InChIKeyXBZLOAHFAPHEHT-AMIZOPFISA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The IUPAC name of (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione (CID 127028249) is (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione.
What is the SMILES notation for (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The canonical SMILES for (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione is COC1=C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@H]2C.
What is the InChIKey of (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The InChIKey is XBZLOAHFAPHEHT-AMIZOPFISA-N. The full InChI is InChI=1S/C13H14O3/c1-8-10(14)5-4-9-6-11(15)12(16-3)7-13(8,9)2/h4-8H,1-3H3/t8-,13-/m1/s1.
What are the key properties of (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione?
(1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione has a molecular weight of 218.25 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione is sourced from PubChem (CID 127028249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).