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

C15H24O3 — CID 12506826

IUPAC(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESCC1(C)C(=O)CC[C@@]2(C)[C@H]1CCCC21OCCO1
InChIInChI=1S/C15H24O3/c1-13(2)11-5-4-7-15(17-9-10-18-15)14(11,3)8-6-12(13)16/h11H,4-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyFUZOGFUMPFIVON-FZMZJTMJSA-N
MW252.35 g/mol
LogP2.92
Rot. Bonds

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

(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (PubChem CID 12506826) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
PubChem CID12506826
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESCC1(C)C(=O)CC[C@@]2(C)[C@H]1CCCC21OCCO1
InChIInChI=1S/C15H24O3/c1-13(2)11-5-4-7-15(17-9-10-18-15)14(11,3)8-6-12(13)16/h11H,4-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyFUZOGFUMPFIVON-FZMZJTMJSA-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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Related Compounds

7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210
2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 102376425
2-[[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 11453879
(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
CID 23631696
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one
CID 158688642
(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one
CID 11090756
(7R)-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-ol
CID 135272503
(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
CID 15309935
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186

Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The IUPAC name of (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (CID 12506826) is (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.
What is the SMILES notation for (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The canonical SMILES for (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is CC1(C)C(=O)CC[C@@]2(C)[C@H]1CCCC21OCCO1.
What is the InChIKey of (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The InChIKey is FUZOGFUMPFIVON-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)11-5-4-7-15(17-9-10-18-15)14(11,3)8-6-12(13)16/h11H,4-10H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of (4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-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'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is sourced from PubChem (CID 12506826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).