(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C13H16O4 — CID 134979773

IUPAC(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@H]2CC=C[C@@H](C)[C@@]2(OC)C1=O
InChIInChI=1S/C13H16O4/c1-8-5-4-6-9-10(14)7-11(16-2)12(15)13(8,9)17-3/h4-5,7-9H,6H2,1-3H3/t8-,9-,13+/m1/s1
InChIKeySTGPEHFZPXRUNU-KKFJDGPESA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds2

About (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 134979773) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID134979773
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@H]2CC=C[C@@H](C)[C@@]2(OC)C1=O
InChIInChI=1S/C13H16O4/c1-8-5-4-6-9-10(14)7-11(16-2)12(15)13(8,9)17-3/h4-5,7-9H,6H2,1-3H3/t8-,9-,13+/m1/s1
InChIKeySTGPEHFZPXRUNU-KKFJDGPESA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 134979773) is (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=CC(=O)[C@H]2CC=C[C@@H](C)[C@@]2(OC)C1=O.
What is the InChIKey of (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is STGPEHFZPXRUNU-KKFJDGPESA-N. The full InChI is InChI=1S/C13H16O4/c1-8-5-4-6-9-10(14)7-11(16-2)12(15)13(8,9)17-3/h4-5,7-9H,6H2,1-3H3/t8-,9-,13+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 236.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 134979773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).