(8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane

C18H28O4 — CID 5314518

IUPAC(8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane
SMILESCCC.COCC[C@@H]1C=CCC2C(=O)C=C(OC)C(=O)C21C
InChIInChI=1S/C15H20O4.C3H8/c1-15-10(7-8-18-2)5-4-6-11(15)12(16)9-13(19-3)14(15)17;1-3-2/h4-5,9-11H,6-8H2,1-3H3;3H2,1-2H3/t10-,11?,15?;/m0./s1
InChIKeyMAPPSZIRIJRUMO-FTCMLMHSSA-N
MW308.42 g/mol
LogP3.32
Rot. Bonds4

About (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane

(8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane (PubChem CID 5314518) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane.

Molecular Properties

Compound Name(8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane
PubChem CID5314518
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane
SMILESCCC.COCC[C@@H]1C=CCC2C(=O)C=C(OC)C(=O)C21C
InChIInChI=1S/C15H20O4.C3H8/c1-15-10(7-8-18-2)5-4-6-11(15)12(16)9-13(19-3)14(15)17;1-3-2/h4-5,9-11H,6-8H2,1-3H3;3H2,1-2H3/t10-,11?,15?;/m0./s1
InChIKeyMAPPSZIRIJRUMO-FTCMLMHSSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
Heliotropinone A
CID 10402654
(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162911881
(8aR,10aS)-3-methoxy-8,10a-dimethyl-6,8a,9,10-tetrahydro-5H-anthracene-1,4-dione
CID 163019750
(5R,8R)-8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
CID 163052493
(4As,8as)-2-methoxy-6,8a-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 247072
2-Methoxy-4A-methyl-4A,5,8,8A-tetrahydro-(1,4)naphthoquinone
CID 350892
(4aS,5S,8aR)-3-methoxy-5,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10944001
(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 12625703
(4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 13439408
(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101358444

Frequently Asked Questions

What is the IUPAC name of (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane?
The IUPAC name of (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane (CID 5314518) is (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane.
What is the SMILES notation for (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane?
The canonical SMILES for (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane is CCC.COCC[C@@H]1C=CCC2C(=O)C=C(OC)C(=O)C21C.
What is the InChIKey of (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane?
The InChIKey is MAPPSZIRIJRUMO-FTCMLMHSSA-N. The full InChI is InChI=1S/C15H20O4.C3H8/c1-15-10(7-8-18-2)5-4-6-11(15)12(16)9-13(19-3)14(15)17;1-3-2/h4-5,9-11H,6-8H2,1-3H3;3H2,1-2H3/t10-,11?,15?;/m0./s1.
What are the key properties of (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane?
(8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane has a molecular weight of 308.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-methoxy-8-(2-methoxyethyl)-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione;propane is sourced from PubChem (CID 5314518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).