(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C13H16O3 — CID 12625703

IUPAC(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)[C@H](C)C=CC[C@@H]2C1=O
InChIInChI=1S/C13H16O3/c1-8-5-4-6-9-12(15)10(16-3)7-11(14)13(8,9)2/h4-5,7-9H,6H2,1-3H3/t8-,9-,13-/m1/s1
InChIKeyAEMWLQJCVPIFCF-JRKPZEMJSA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds1

About (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 12625703) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID12625703
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)[C@H](C)C=CC[C@@H]2C1=O
InChIInChI=1S/C13H16O3/c1-8-5-4-6-9-12(15)10(16-3)7-11(14)13(8,9)2/h4-5,7-9H,6H2,1-3H3/t8-,9-,13-/m1/s1
InChIKeyAEMWLQJCVPIFCF-JRKPZEMJSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
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 (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 12625703) is (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=CC(=O)[C@]2(C)[C@H](C)C=CC[C@@H]2C1=O.
What is the InChIKey of (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is AEMWLQJCVPIFCF-JRKPZEMJSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-5-4-6-9-12(15)10(16-3)7-11(14)13(8,9)2/h4-5,7-9H,6H2,1-3H3/t8-,9-,13-/m1/s1.
What are the key properties of (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 12625703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).