(4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one

C14H20O3 — CID 11424887

IUPAC(4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@H]1CC(=O)C=C2CCC3(C[C@]21C)OCCO3
InChIInChI=1S/C14H20O3/c1-10-7-12(15)8-11-3-4-14(9-13(10,11)2)16-5-6-17-14/h8,10H,3-7,9H2,1-2H3/t10-,13+/m1/s1
InChIKeyAMJTUKHPRGDKMK-MFKMUULPSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one

(4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 11424887) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID11424887
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@H]1CC(=O)C=C2CCC3(C[C@]21C)OCCO3
InChIInChI=1S/C14H20O3/c1-10-7-12(15)8-11-3-4-14(9-13(10,11)2)16-5-6-17-14/h8,10H,3-7,9H2,1-2H3/t10-,13+/m1/s1
InChIKeyAMJTUKHPRGDKMK-MFKMUULPSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 11424887) is (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is C[C@@H]1CC(=O)C=C2CCC3(C[C@]21C)OCCO3.
What is the InChIKey of (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is AMJTUKHPRGDKMK-MFKMUULPSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-7-12(15)8-11-3-4-14(9-13(10,11)2)16-5-6-17-14/h8,10H,3-7,9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,4'aS)-4',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 11424887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).