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

C28H38F2O6 — CID 118909095

IUPAC2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C28H38F2O6/c1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26/h16-22H,2-15H2,1H3
InChIKeyQPAJVVLOIFIPES-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.88
Rot. Bonds6

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

2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (PubChem CID 118909095) has the molecular formula C28H38F2O6 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
PubChem CID118909095
Molecular FormulaC28H38F2O6
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C28H38F2O6/c1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26/h16-22H,2-15H2,1H3
InChIKeyQPAJVVLOIFIPES-UHFFFAOYSA-N
XLogP4.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (CID 118909095) is 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.
What is the InChIKey of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is QPAJVVLOIFIPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O6/c1-25(29,30)15-34-24(32)27-10-19-5-20(11-27)28(21(6-19)12-27)35-14-22(36-28)13-33-23(31)26-7-16-2-17(8-26)4-18(3-16)9-26/h16-22H,2-15H2,1H3.
What are the key properties of 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 118909095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).