(4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one

C16H22O3 — CID 101120541

IUPAC(4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESC[C@H]1C=CC[C@@H]2[C@H]1C(=O)C=CC21OCC(C)(C)CO1
InChIInChI=1S/C16H22O3/c1-11-5-4-6-12-14(11)13(17)7-8-16(12)18-9-15(2,3)10-19-16/h4-5,7-8,11-12,14H,6,9-10H2,1-3H3/t11-,12+,14-/m0/s1
InChIKeyKCKAUDYAQWIZGB-SCRDCRAPSA-N
MW262.35 g/mol
LogP2.72
Rot. Bonds

About (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one

(4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (PubChem CID 101120541) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
PubChem CID101120541
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESC[C@H]1C=CC[C@@H]2[C@H]1C(=O)C=CC21OCC(C)(C)CO1
InChIInChI=1S/C16H22O3/c1-11-5-4-6-12-14(11)13(17)7-8-16(12)18-9-15(2,3)10-19-16/h4-5,7-8,11-12,14H,6,9-10H2,1-3H3/t11-,12+,14-/m0/s1
InChIKeyKCKAUDYAQWIZGB-SCRDCRAPSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.72
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

3,3-Dimethyl-2,4-dioxaspiro[5.5]undec-8-en-10-one
CID 162419744
3,3-Dimethyl-1,5-dioxaspiro[5.5]undec-10-en-9-one
CID 91168660
4,4-Dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 118664324
3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
CID 169186263
spiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
CID 169779401
(4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
CID 11162151
(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one
CID 11333817
(4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
CID 11736500
2-Cyclohexen-1-one, 4,4-diethoxy-5-ethyl-
CID 45094277
11-Ethyl-1,5-dioxaspiro[5.5]undec-7-en-9-one
CID 101052019
11-Ethyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undec-7-en-9-one
CID 101052020
(4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
CID 101120537

Frequently Asked Questions

What is the IUPAC name of (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The IUPAC name of (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (CID 101120541) is (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is C[C@H]1C=CC[C@@H]2[C@H]1C(=O)C=CC21OCC(C)(C)CO1.
What is the InChIKey of (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The InChIKey is KCKAUDYAQWIZGB-SCRDCRAPSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-5-4-6-12-14(11)13(17)7-8-16(12)18-9-15(2,3)10-19-16/h4-5,7-8,11-12,14H,6,9-10H2,1-3H3/t11-,12+,14-/m0/s1.
What are the key properties of (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
(4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one has a molecular weight of 262.35 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'S,8'aS)-5,5,8'-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 101120541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).