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

C14H18O3 — CID 11368312

IUPAC(4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESCC1=CC2(OCCO2)[C@@H]2CC=C[C@H](C)[C@@H]2C1=O
InChIInChI=1S/C14H18O3/c1-9-4-3-5-11-12(9)13(15)10(2)8-14(11)16-6-7-17-14/h3-4,8-9,11-12H,5-7H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyMCIWBNHHSLALCV-WCQGTBRESA-N
MW234.29 g/mol
LogP2.09
Rot. Bonds

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

(4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (PubChem CID 11368312) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
PubChem CID11368312
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
SMILESCC1=CC2(OCCO2)[C@@H]2CC=C[C@H](C)[C@@H]2C1=O
InChIInChI=1S/C14H18O3/c1-9-4-3-5-11-12(9)13(15)10(2)8-14(11)16-6-7-17-14/h3-4,8-9,11-12H,5-7H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyMCIWBNHHSLALCV-WCQGTBRESA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The IUPAC name of (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one (CID 11368312) is (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is CC1=CC2(OCCO2)[C@@H]2CC=C[C@H](C)[C@@H]2C1=O.
What is the InChIKey of (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
The InChIKey is MCIWBNHHSLALCV-WCQGTBRESA-N. The full InChI is InChI=1S/C14H18O3/c1-9-4-3-5-11-12(9)13(15)10(2)8-14(11)16-6-7-17-14/h3-4,8-9,11-12H,5-7H2,1-2H3/t9-,11+,12-/m0/s1.
What are the key properties of (4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one?
(4'aR,8'S,8'aS)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one has a molecular weight of 234.29 g/mol, XLogP of 2.09, 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)-2',8'-dimethylspiro[1,3-dioxolane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 11368312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).