(4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C12H14O3 — CID 134894836

IUPAC(4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@@H]2[C@H](C)C=CC[C@@H]2C1=O
InChIInChI=1S/C12H14O3/c1-7-4-3-5-8-11(7)9(13)6-10(15-2)12(8)14/h3-4,6-8,11H,5H2,1-2H3/t7-,8+,11-/m1/s1
InChIKeyZGROBOYRIBDFQI-VHSKPIJISA-N
MW206.24 g/mol
LogP1.50
Rot. Bonds1

About (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

(4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 134894836) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID134894836
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@@H]2[C@H](C)C=CC[C@@H]2C1=O
InChIInChI=1S/C12H14O3/c1-7-4-3-5-8-11(7)9(13)6-10(15-2)12(8)14/h3-4,6-8,11H,5H2,1-2H3/t7-,8+,11-/m1/s1
InChIKeyZGROBOYRIBDFQI-VHSKPIJISA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 134894836) is (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is COC1=CC(=O)[C@@H]2[C@H](C)C=CC[C@@H]2C1=O.
What is the InChIKey of (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is ZGROBOYRIBDFQI-VHSKPIJISA-N. The full InChI is InChI=1S/C12H14O3/c1-7-4-3-5-8-11(7)9(13)6-10(15-2)12(8)14/h3-4,6-8,11H,5H2,1-2H3/t7-,8+,11-/m1/s1.
What are the key properties of (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
(4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 206.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8aS)-2-methoxy-5-methyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 134894836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).