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

C13H16O4 — CID 134980545

IUPAC(4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@H]2CC(C)=CC[C@@]2(OC)C1=O
InChIInChI=1S/C13H16O4/c1-8-4-5-13(17-3)9(6-8)10(14)7-11(16-2)12(13)15/h4,7,9H,5-6H2,1-3H3/t9-,13+/m1/s1
InChIKeyJFUFAOWAMVXNGZ-RNCFNFMXSA-N
MW236.27 g/mol
LogP1.41
Rot. Bonds2

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

(4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 134980545) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID134980545
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@H]2CC(C)=CC[C@@]2(OC)C1=O
InChIInChI=1S/C13H16O4/c1-8-4-5-13(17-3)9(6-8)10(14)7-11(16-2)12(13)15/h4,7,9H,5-6H2,1-3H3/t9-,13+/m1/s1
InChIKeyJFUFAOWAMVXNGZ-RNCFNFMXSA-N
XLogP1.41
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 ≤ 51.41
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,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 134980545) is (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=CC(=O)[C@H]2CC(C)=CC[C@@]2(OC)C1=O.
What is the InChIKey of (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is JFUFAOWAMVXNGZ-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-4-5-13(17-3)9(6-8)10(14)7-11(16-2)12(13)15/h4,7,9H,5-6H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 236.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2,8a-dimethoxy-6-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 134980545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).