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

C13H16O3 — CID 101120537

IUPAC(4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESC[C@H]1C=CC[C@@H]2[C@H]1C(=O)C=CC21OCCO1
InChIInChI=1S/C13H16O3/c1-9-3-2-4-10-12(9)11(14)5-6-13(10)15-7-8-16-13/h2-3,5-6,9-10,12H,4,7-8H2,1H3/t9-,10+,12-/m0/s1
InChIKeyBSBNNZGXUMNXHJ-UMNHJUIQSA-N
MW220.27 g/mol
LogP1.70
Rot. Bonds

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

(4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (PubChem CID 101120537) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
PubChem CID101120537
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESC[C@H]1C=CC[C@@H]2[C@H]1C(=O)C=CC21OCCO1
InChIInChI=1S/C13H16O3/c1-9-3-2-4-10-12(9)11(14)5-6-13(10)15-7-8-16-13/h2-3,5-6,9-10,12H,4,7-8H2,1H3/t9-,10+,12-/m0/s1
InChIKeyBSBNNZGXUMNXHJ-UMNHJUIQSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.70
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

1,4-Dioxaspiro[4.5]dec-6-en-8-one, 7,9,9-trimethyl-
CID 11769425
2,2,3,3-Tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 141351515
(1S,4R,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134966197
6,6,7,10-Tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
9-Methyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 91701092
7,9-Dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 19594449
9,9-Dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 57734300
2,2,3,3-Tetramethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 59194205
4,4-Dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 118664324
7,9-Dimethyl-9-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 141870200
(9R)-7,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 10943096
(2S,3S,4aR,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 11266040

Frequently Asked Questions

What is the IUPAC name of (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The IUPAC name of (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (CID 101120537) is (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is C[C@H]1C=CC[C@@H]2[C@H]1C(=O)C=CC21OCCO1.
What is the InChIKey of (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The InChIKey is BSBNNZGXUMNXHJ-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-3-2-4-10-12(9)11(14)5-6-13(10)15-7-8-16-13/h2-3,5-6,9-10,12H,4,7-8H2,1H3/t9-,10+,12-/m0/s1.
What are the key properties of (4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
(4'aR,8'S,8'aS)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one has a molecular weight of 220.27 g/mol, XLogP of 1.70, 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)-8'-methylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 101120537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).