(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one

C14H20O3 — CID 10911552

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

About (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one

(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one (PubChem CID 10911552) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
PubChem CID10911552
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)CC=C(C)C[C@@H]12
InChIInChI=1S/C14H20O3/c1-10-5-7-13(2)8-6-12(15)14(16-3,17-4)11(13)9-10/h5-6,8,11H,7,9H2,1-4H3/t11-,13-/m1/s1
InChIKeyGSVFAKCZYJEHGG-DGCLKSJQSA-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

Methyl 8-acetoxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945345
2-methoxy-7,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 348558
(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,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 11149064
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
2,2-Dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one
CID 140994731
1-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-2,2-dimethoxyethanone
CID 146535755
4a-Methyl-2-oxo-1,2,4a,5,8,8a-hexahydro-1-naphthalenyl acetate
CID 3325707
3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3511505
(8aR)-2-methoxy-7,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 5314070

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
The IUPAC name of (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one (CID 10911552) is (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one.
What is the SMILES notation for (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
The canonical SMILES for (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one is COC1(OC)C(=O)C=C[C@@]2(C)CC=C(C)C[C@@H]12.
What is the InChIKey of (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
The InChIKey is GSVFAKCZYJEHGG-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-5-7-13(2)8-6-12(15)14(16-3,17-4)11(13)9-10/h5-6,8,11H,7,9H2,1-4H3/t11-,13-/m1/s1.
What are the key properties of (4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one?
(4aR,8aR)-1,1-dimethoxy-4a,7-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,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one is sourced from PubChem (CID 10911552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).