(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one

C13H20O3 — CID 101104826

IUPAC(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one
SMILESO=C1CC[C@H]2[C@H](CCCCC23OCCO3)C1
InChIInChI=1S/C13H20O3/c14-11-4-5-12-10(9-11)3-1-2-6-13(12)15-7-8-16-13/h10,12H,1-9H2/t10-,12+/m1/s1
InChIKeyAOHTXXVJDAJVFQ-PWSUYJOCSA-N
MW224.30 g/mol
LogP2.29
Rot. Bonds

About (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one

(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one (PubChem CID 101104826) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one.

Molecular Properties

Compound Name(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one
PubChem CID101104826
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one
SMILESO=C1CC[C@H]2[C@H](CCCCC23OCCO3)C1
InChIInChI=1S/C13H20O3/c14-11-4-5-12-10(9-11)3-1-2-6-13(12)15-7-8-16-13/h10,12H,1-9H2/t10-,12+/m1/s1
InChIKeyAOHTXXVJDAJVFQ-PWSUYJOCSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one with MolForge

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Related Compounds

3-cyclohexylcyclopentan-1-one
CID 11105726
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-one
CID 567460
(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 156705467
(6R)-6-bromo-1,4-dioxaspiro[4.7]dodecane
CID 98041196
2-cyclopentylpiperidin-4-one;hydrochloride
CID 115023225
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
3-(3,5-dimethylcyclohexyl)cycloheptan-1-one
CID 64729151
1,4-dioxaspiro[4.6]undecane-6-carboxylic acid
CID 131629776
3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
CID 67931978
CID 11642541
CID 11642541

Frequently Asked Questions

What is the IUPAC name of (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one?
The IUPAC name of (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one (CID 101104826) is (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one.
What is the SMILES notation for (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one?
The canonical SMILES for (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one is O=C1CC[C@H]2[C@H](CCCCC23OCCO3)C1.
What is the InChIKey of (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one?
The InChIKey is AOHTXXVJDAJVFQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H20O3/c14-11-4-5-12-10(9-11)3-1-2-6-13(12)15-7-8-16-13/h10,12H,1-9H2/t10-,12+/m1/s1.
What are the key properties of (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one?
(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one has a molecular weight of 224.30 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one is sourced from PubChem (CID 101104826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).