(4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one

C15H24O3 — CID 11128787

IUPAC(4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one
SMILESCC1(C)C(=O)CC[C@]2(C)CC3(CC[C@@H]12)OCCO3
InChIInChI=1S/C15H24O3/c1-13(2)11-4-7-15(17-8-9-18-15)10-14(11,3)6-5-12(13)16/h11H,4-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyVGMVZTXUQUNEDN-SMDDNHRTSA-N
MW252.35 g/mol
LogP2.92
Rot. Bonds

About (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one

(4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one (PubChem CID 11128787) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one
PubChem CID11128787
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one
SMILESCC1(C)C(=O)CC[C@]2(C)CC3(CC[C@@H]12)OCCO3
InChIInChI=1S/C15H24O3/c1-13(2)11-4-7-15(17-8-9-18-15)10-14(11,3)6-5-12(13)16/h11H,4-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyVGMVZTXUQUNEDN-SMDDNHRTSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one?
The IUPAC name of (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one (CID 11128787) is (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one.
What is the SMILES notation for (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one?
The canonical SMILES for (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one is CC1(C)C(=O)CC[C@]2(C)CC3(CC[C@@H]12)OCCO3.
What is the InChIKey of (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one?
The InChIKey is VGMVZTXUQUNEDN-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)11-4-7-15(17-8-9-18-15)10-14(11,3)6-5-12(13)16/h11H,4-10H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one?
(4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one has a molecular weight of 252.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydronaphthalene]-2'-one is sourced from PubChem (CID 11128787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).