1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone

C14H20O3 — CID 606189

IUPAC1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone
SMILESCC(=O)C12CC3CC(CC(C3)C13OCCO3)C2
InChIInChI=1S/C14H20O3/c1-9(15)13-7-10-4-11(8-13)6-12(5-10)14(13)16-2-3-17-14/h10-12H,2-8H2,1H3
InChIKeyQYZUXPQHBRUDQD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.14
Rot. Bonds1

About 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone

1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone (PubChem CID 606189) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone.

Molecular Properties

Compound Name1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone
PubChem CID606189
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone
SMILESCC(=O)C12CC3CC(CC(C3)C13OCCO3)C2
InChIInChI=1S/C14H20O3/c1-9(15)13-7-10-4-11(8-13)6-12(5-10)14(13)16-2-3-17-14/h10-12H,2-8H2,1H3
InChIKeyQYZUXPQHBRUDQD-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone?
The IUPAC name of 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone (CID 606189) is 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone.
What is the SMILES notation for 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone?
The canonical SMILES for 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone is CC(=O)C12CC3CC(CC(C3)C13OCCO3)C2.
What is the InChIKey of 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone?
The InChIKey is QYZUXPQHBRUDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)13-7-10-4-11(8-13)6-12(5-10)14(13)16-2-3-17-14/h10-12H,2-8H2,1H3.
What are the key properties of 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone?
1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone has a molecular weight of 236.31 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone is sourced from PubChem (CID 606189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).