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

C12H12O2 — CID 127036627

IUPAC(1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione
SMILESC[C@@H]1C(=O)C=CC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C12H12O2/c1-8-11(14)4-3-9-7-10(13)5-6-12(8,9)2/h3-8H,1-2H3/t8-,12-/m1/s1
InChIKeyOHUVEMAEPNSRDJ-PRHODGIISA-N
MW188.23 g/mol
LogP1.83
Rot. Bonds

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

(1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione (PubChem CID 127036627) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione
PubChem CID127036627
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione
SMILESC[C@@H]1C(=O)C=CC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C12H12O2/c1-8-11(14)4-3-9-7-10(13)5-6-12(8,9)2/h3-8H,1-2H3/t8-,12-/m1/s1
InChIKeyOHUVEMAEPNSRDJ-PRHODGIISA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The IUPAC name of (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione (CID 127036627) is (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione.
What is the SMILES notation for (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The canonical SMILES for (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione is C[C@@H]1C(=O)C=CC2=CC(=O)C=C[C@@]21C.
What is the InChIKey of (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione?
The InChIKey is OHUVEMAEPNSRDJ-PRHODGIISA-N. The full InChI is InChI=1S/C12H12O2/c1-8-11(14)4-3-9-7-10(13)5-6-12(8,9)2/h3-8H,1-2H3/t8-,12-/m1/s1.
What are the key properties of (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione?
(1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione has a molecular weight of 188.23 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1,8a-dimethyl-1H-naphthalene-2,6-dione is sourced from PubChem (CID 127036627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).