(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione

C15H20O3 — CID 10014904

IUPAC(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@@H]2CC(C(C)C)=CC[C@]2(C)C1=O
InChIInChI=1S/C15H20O3/c1-9(2)10-5-6-15(3)11(7-10)12(16)8-13(18-4)14(15)17/h5,8-9,11H,6-7H2,1-4H3/t11-,15-/m0/s1
InChIKeyUABOFDYEHOKBMX-NHYWBVRUSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds2

About (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 10014904) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID10014904
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@@H]2CC(C(C)C)=CC[C@]2(C)C1=O
InChIInChI=1S/C15H20O3/c1-9(2)10-5-6-15(3)11(7-10)12(16)8-13(18-4)14(15)17/h5,8-9,11H,6-7H2,1-4H3/t11-,15-/m0/s1
InChIKeyUABOFDYEHOKBMX-NHYWBVRUSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15204350
(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867
(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 134979773
(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314443
(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
CID 101145214
4-methoxy-4-methyl-1-propan-2-ylcyclohexene
CID 14113117
5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 556585
(1R)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol
CID 91751364
(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
CID 10107946
(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 70165116
[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 162845724
(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 135013991

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 10014904) is (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=CC(=O)[C@@H]2CC(C(C)C)=CC[C@]2(C)C1=O.
What is the InChIKey of (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is UABOFDYEHOKBMX-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)10-5-6-15(3)11(7-10)12(16)8-13(18-4)14(15)17/h5,8-9,11H,6-7H2,1-4H3/t11-,15-/m0/s1.
What are the key properties of (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 10014904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).