(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C13H16O2 — CID 15204350

IUPAC(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC[C@@]2(C)C(=O)C(C)=CC(=O)[C@H]2C1
InChIInChI=1S/C13H16O2/c1-8-4-5-13(3)10(6-8)11(14)7-9(2)12(13)15/h4,7,10H,5-6H2,1-3H3/t10-,13-/m1/s1
InChIKeyHXWXKEZDPQKNQW-ZWNOBZJWSA-N
MW204.27 g/mol
LogP2.45
Rot. Bonds

About (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 15204350) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID15204350
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC[C@@]2(C)C(=O)C(C)=CC(=O)[C@H]2C1
InChIInChI=1S/C13H16O2/c1-8-4-5-13(3)10(6-8)11(14)7-9(2)12(13)15/h4,7,10H,5-6H2,1-3H3/t10-,13-/m1/s1
InChIKeyHXWXKEZDPQKNQW-ZWNOBZJWSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
CID 10584407
(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10014904
(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101159660
4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 23103006
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde
CID 12704003
(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one
CID 14610816
2,3-diacetyl-8-methyl-6-phenyl-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 170908355
(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
CID 163573195
(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
CID 162983817
7-ethenyl-8-(4-hydroxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3306664

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 15204350) is (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is CC1=CC[C@@]2(C)C(=O)C(C)=CC(=O)[C@H]2C1.
What is the InChIKey of (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is HXWXKEZDPQKNQW-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-4-5-13(3)10(6-8)11(14)7-9(2)12(13)15/h4,7,10H,5-6H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 204.27 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 15204350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).