(4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C17H26O3 — CID 10084966

IUPAC(4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@]12CC(C)(C)C(=O)C=C1CCC[C@@H]2OCOC
InChIInChI=1S/C17H26O3/c1-5-9-17-11-16(2,3)14(18)10-13(17)7-6-8-15(17)20-12-19-4/h5,10,15H,1,6-9,11-12H2,2-4H3/t15-,17-/m0/s1
InChIKeyRTSUZJBESUZJAE-RDJZCZTQSA-N
MW278.39 g/mol
LogP3.65
Rot. Bonds5

About (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 10084966) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID10084966
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@]12CC(C)(C)C(=O)C=C1CCC[C@@H]2OCOC
InChIInChI=1S/C17H26O3/c1-5-9-17-11-16(2,3)14(18)10-13(17)7-6-8-15(17)20-12-19-4/h5,10,15H,1,6-9,11-12H2,2-4H3/t15-,17-/m0/s1
InChIKeyRTSUZJBESUZJAE-RDJZCZTQSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.65
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

[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
(4aS,5S)-5-ethoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 168274777
rel-(4aR,5R)-5-(1,1-Dimethylethoxy)-4,4a,5,6,7,8-hexahydro-4a-methyl-2(3H)-naphthalenone
CID 6543862
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
8a-Methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl acetate
CID 317038
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 46947114
(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 166444578
(4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10568136
(4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10800578
(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 11536148

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 10084966) is (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C=CC[C@]12CC(C)(C)C(=O)C=C1CCC[C@@H]2OCOC.
What is the InChIKey of (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is RTSUZJBESUZJAE-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-9-17-11-16(2,3)14(18)10-13(17)7-6-8-15(17)20-12-19-4/h5,10,15H,1,6-9,11-12H2,2-4H3/t15-,17-/m0/s1.
What are the key properties of (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-(methoxymethoxy)-3,3-dimethyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 10084966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).