(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one

C14H20O3 — CID 11149064

IUPAC(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)CC(C)=CC[C@@H]12
InChIInChI=1S/C14H20O3/c1-10-5-6-11-13(2,9-10)8-7-12(15)14(11,16-3)17-4/h5,7-8,11H,6,9H2,1-4H3/t11-,13+/m1/s1
InChIKeyAJBNPDFWNDTSHU-YPMHNXCESA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds2

About (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one

(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one (PubChem CID 11149064) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
PubChem CID11149064
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)CC(C)=CC[C@@H]12
InChIInChI=1S/C14H20O3/c1-10-5-6-11-13(2,9-10)8-7-12(15)14(11,16-3)17-4/h5,7-8,11H,6,9H2,1-4H3/t11-,13+/m1/s1
InChIKeyAJBNPDFWNDTSHU-YPMHNXCESA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
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
(6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162938010
(6,8a-Dimethyl-2-oxo-1,4a,5,8-tetrahydronaphthalen-1-yl) acetate
CID 348561
(1R,4R,8R,12R)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10489101
(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 10911552
methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11087684
methyl (4aS,8aR)-8,8-dimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11471504
methyl (4aS,8aR)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348300
(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
CID 101401925

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
The IUPAC name of (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one (CID 11149064) is (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one.
What is the SMILES notation for (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
The canonical SMILES for (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one is COC1(OC)C(=O)C=C[C@@]2(C)CC(C)=CC[C@@H]12.
What is the InChIKey of (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
The InChIKey is AJBNPDFWNDTSHU-YPMHNXCESA-N. The full InChI is InChI=1S/C14H20O3/c1-10-5-6-11-13(2,9-10)8-7-12(15)14(11,16-3)17-4/h5,7-8,11H,6,9H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one is sourced from PubChem (CID 11149064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).