(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

C15H24O5 — CID 11065977

IUPAC(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
SMILESCC1(C)COC2(CCC(=O)[C@H]3C[C@@H](O)[C@@H](O)C[C@@H]32)OC1
InChIInChI=1S/C15H24O5/c1-14(2)7-19-15(20-8-14)4-3-11(16)9-5-12(17)13(18)6-10(9)15/h9-10,12-13,17-18H,3-8H2,1-2H3/t9-,10-,12+,13-/m0/s1
InChIKeyHSQWRIVTEWTSPT-DJIHRAIXSA-N
MW284.35 g/mol
LogP0.87
Rot. Bonds

About (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

(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 (PubChem CID 11065977) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11065977
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(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
SMILESCC1(C)COC2(CCC(=O)[C@H]3C[C@@H](O)[C@@H](O)C[C@@H]32)OC1
InChIInChI=1S/C15H24O5/c1-14(2)7-19-15(20-8-14)4-3-11(16)9-5-12(17)13(18)6-10(9)15/h9-10,12-13,17-18H,3-8H2,1-2H3/t9-,10-,12+,13-/m0/s1
InChIKeyHSQWRIVTEWTSPT-DJIHRAIXSA-N
XLogP0.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(4R,4aR,7R,8aR)-4-hydroxy-4a-(hydroxymethyl)-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 163100060
(4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one
CID 59890777
(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
(2R,4S,5R)-2-(2,2-dimethyl-1,3-dioxan-5-yl)-4,5-dihydroxy-5-methylcyclohexan-1-one
CID 11637461
(4'aS,6'S,7'R,8'aR)-6',7'-dihydroxy-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,4a,5,6,7,8,8a-octahydronaphthalene]-1'-one
CID 11822172
ethyl (1R,4S,5S,7S)-1-ethoxy-7-hydroxy-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 125508462
4-Hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 163100059
(4aS,5R,8aS)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 177402491
(4aR,5S,8aR)-4a,5-dihydroxy-8a-[2-(methoxymethoxy)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 177538199

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COC2(CCC(=O)[C@H]3C[C@@H](O)[C@@H](O)C[C@@H]32)OC1.
What is the InChIKey of (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?
The InChIKey is HSQWRIVTEWTSPT-DJIHRAIXSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2)7-19-15(20-8-14)4-3-11(16)9-5-12(17)13(18)6-10(9)15/h9-10,12-13,17-18H,3-8H2,1-2H3/t9-,10-,12+,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 284.35 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11065977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).