1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone

C12H16O3 — CID 59052984

IUPAC1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2[C@@H]1CCC21OCCO1
InChIInChI=1S/C12H16O3/c1-8(13)9-2-3-11-10(9)4-5-12(11)14-6-7-15-12/h2,10-11H,3-7H2,1H3/t10-,11+/m1/s1
InChIKeyJHSZFBCDVKZMQL-MNOVXSKESA-N
MW208.26 g/mol
LogP1.67
Rot. Bonds1

About 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone

1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone (PubChem CID 59052984) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
PubChem CID59052984
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
SMILESCC(=O)C1=CC[C@H]2[C@@H]1CCC21OCCO1
InChIInChI=1S/C12H16O3/c1-8(13)9-2-3-11-10(9)4-5-12(11)14-6-7-15-12/h2,10-11H,3-7H2,1H3/t10-,11+/m1/s1
InChIKeyJHSZFBCDVKZMQL-MNOVXSKESA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone?
The IUPAC name of 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone (CID 59052984) is 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone.
What is the SMILES notation for 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone?
The canonical SMILES for 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone is CC(=O)C1=CC[C@H]2[C@@H]1CCC21OCCO1.
What is the InChIKey of 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone?
The InChIKey is JHSZFBCDVKZMQL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16O3/c1-8(13)9-2-3-11-10(9)4-5-12(11)14-6-7-15-12/h2,10-11H,3-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone?
1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone has a molecular weight of 208.26 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone is sourced from PubChem (CID 59052984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).