1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

C23H32F2O6 — CID 67891232

IUPAC1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC1COC4(CCCCC4)O1)(C3)C2
InChIInChI=1S/C23H32F2O6/c1-21(24,25)19(26)30-18-15-7-14-8-16(18)11-22(9-14,10-15)20(27)28-12-17-13-29-23(31-17)5-3-2-4-6-23/h14-18H,2-13H2,1H3
InChIKeyVWPCVUPBVUOFKM-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.00
Rot. Bonds5

About 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (PubChem CID 67891232) has the molecular formula C23H32F2O6 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
PubChem CID67891232
Molecular FormulaC23H32F2O6
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC1COC4(CCCCC4)O1)(C3)C2
InChIInChI=1S/C23H32F2O6/c1-21(24,25)19(26)30-18-15-7-14-8-16(18)11-22(9-14,10-15)20(27)28-12-17-13-29-23(31-17)5-3-2-4-6-23/h14-18H,2-13H2,1H3
InChIKeyVWPCVUPBVUOFKM-UHFFFAOYSA-N
XLogP4.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (CID 67891232) is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC1COC4(CCCCC4)O1)(C3)C2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The InChIKey is VWPCVUPBVUOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O6/c1-21(24,25)19(26)30-18-15-7-14-8-16(18)11-22(9-14,10-15)20(27)28-12-17-13-29-23(31-17)5-3-2-4-6-23/h14-18H,2-13H2,1H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 67891232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).