(3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one

C18H28O5 — CID 11012772

IUPAC(3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one
SMILESCC1(C)COC2(CCC(=O)[C@H]3C[C@H]4OC(C)(C)O[C@H]4C[C@@H]32)OC1
InChIInChI=1S/C18H28O5/c1-16(2)9-20-18(21-10-16)6-5-13(19)11-7-14-15(8-12(11)18)23-17(3,4)22-14/h11-12,14-15H,5-10H2,1-4H3/t11-,12-,14+,15-/m0/s1
InChIKeyNFHQJJLMLBAKJU-VIRABCJISA-N
MW324.42 g/mol
LogP2.66
Rot. Bonds

About (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one

(3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one (PubChem CID 11012772) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one.

Molecular Properties

Compound Name(3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one
PubChem CID11012772
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one
SMILESCC1(C)COC2(CCC(=O)[C@H]3C[C@H]4OC(C)(C)O[C@H]4C[C@@H]32)OC1
InChIInChI=1S/C18H28O5/c1-16(2)9-20-18(21-10-16)6-5-13(19)11-7-14-15(8-12(11)18)23-17(3,4)22-14/h11-12,14-15H,5-10H2,1-4H3/t11-,12-,14+,15-/m0/s1
InChIKeyNFHQJJLMLBAKJU-VIRABCJISA-N
XLogP2.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one with MolForge

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Related Compounds

(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
CID 134864307
(3'aR,4'aS,8'aS,9'aS)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one
CID 10958298
2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
CID 59502301
2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
CID 59502319
2-(9,10,11-triacetyloxy-3b,7,9a-trimethyl-6-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[1,2-g][2]benzofuran-3-yl)ethyl acetate
CID 70293335
(4'S,4'aS,8'aS)-4'-methoxy-4'a-methylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-one
CID 141826384
1-[6-[2-(2-Methoxyethoxy)ethoxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]propan-1-one
CID 144044274
(3aR,3bR,4S,5S,7aS,7bR,11aS,11bR)-4-butyl-5-(hydroxymethyl)-2,2,5,7b-tetramethyl-3b,4,6,7,7a,8,9,11,11a,11b-decahydro-3aH-phenanthro[9,10-d][1,3]dioxol-10-one
CID 156051428
(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one
CID 10998707
[(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate
CID 11034686
(4'aS,6'S,7'R,8'aS)-6',7'-dihydroxy-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,4a,5,6,7,8,8a-octahydronaphthalene]-1'-one
CID 11065977
(3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one
CID 11403784

Frequently Asked Questions

What is the IUPAC name of (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one?
The IUPAC name of (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one (CID 11012772) is (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one.
What is the SMILES notation for (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one?
The canonical SMILES for (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one is CC1(C)COC2(CCC(=O)[C@H]3C[C@H]4OC(C)(C)O[C@H]4C[C@@H]32)OC1.
What is the InChIKey of (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one?
The InChIKey is NFHQJJLMLBAKJU-VIRABCJISA-N. The full InChI is InChI=1S/C18H28O5/c1-16(2)9-20-18(21-10-16)6-5-13(19)11-7-14-15(8-12(11)18)23-17(3,4)22-14/h11-12,14-15H,5-10H2,1-4H3/t11-,12-,14+,15-/m0/s1.
What are the key properties of (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one?
(3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one has a molecular weight of 324.42 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'aS,8'aS,9'aR)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one is sourced from PubChem (CID 11012772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).