2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

C16H22F2O4 — CID 58108150

IUPAC2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C16H22F2O4/c1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16/h10-12H,2-9H2,1H3
InChIKeySMPWHRRYACVNFQ-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.75
Rot. Bonds3

About 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (PubChem CID 58108150) has the molecular formula C16H22F2O4 and a molecular weight of 316.34 g/mol. Its IUPAC name is 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
PubChem CID58108150
Molecular FormulaC16H22F2O4
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Name2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C16H22F2O4/c1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16/h10-12H,2-9H2,1H3
InChIKeySMPWHRRYACVNFQ-UHFFFAOYSA-N
XLogP2.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (CID 58108150) is 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is SMPWHRRYACVNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O4/c1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16/h10-12H,2-9H2,1H3.
What are the key properties of 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 58108150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).