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

C12H14O3 — CID 13439408

IUPAC(4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=CC[C@@H]2C1=O
InChIInChI=1S/C12H14O3/c1-12-6-4-3-5-8(12)11(14)9(15-2)7-10(12)13/h3-4,7-8H,5-6H2,1-2H3/t8-,12-/m1/s1
InChIKeyBWRSBDNPEDAAMK-PRHODGIISA-N
MW206.24 g/mol
LogP1.64
Rot. Bonds1

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

(4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 13439408) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID13439408
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@]2(C)CC=CC[C@@H]2C1=O
InChIInChI=1S/C12H14O3/c1-12-6-4-3-5-8(12)11(14)9(15-2)7-10(12)13/h3-4,7-8H,5-6H2,1-2H3/t8-,12-/m1/s1
InChIKeyBWRSBDNPEDAAMK-PRHODGIISA-N
XLogP1.64
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 ≤ 51.64
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,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 13439408) is (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=CC(=O)[C@]2(C)CC=CC[C@@H]2C1=O.
What is the InChIKey of (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is BWRSBDNPEDAAMK-PRHODGIISA-N. The full InChI is InChI=1S/C12H14O3/c1-12-6-4-3-5-8(12)11(14)9(15-2)7-10(12)13/h3-4,7-8H,5-6H2,1-2H3/t8-,12-/m1/s1.
What are the key properties of (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 206.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 13439408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).