spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate

C22H32F2O6 — CID 58108106

IUPACspiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate
SMILESCC(F)(F)C(=O)OCCCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C22H32F2O6/c1-20(23,24)19(26)27-7-5-3-2-4-6-18(25)30-21-12-15-10-16(13-21)22(17(11-15)14-21)28-8-9-29-22/h15-17H,2-14H2,1H3
InChIKeyFTQKWSBTDQHMNT-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.00
Rot. Bonds9

About spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate

spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate (PubChem CID 58108106) has the molecular formula C22H32F2O6 and a molecular weight of 430.49 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate
PubChem CID58108106
Molecular FormulaC22H32F2O6
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate
SMILESCC(F)(F)C(=O)OCCCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C22H32F2O6/c1-20(23,24)19(26)27-7-5-3-2-4-6-18(25)30-21-12-15-10-16(13-21)22(17(11-15)14-21)28-8-9-29-22/h15-17H,2-14H2,1H3
InChIKeyFTQKWSBTDQHMNT-UHFFFAOYSA-N
XLogP4.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate?
The IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate (CID 58108106) is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate is CC(F)(F)C(=O)OCCCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate?
The InChIKey is FTQKWSBTDQHMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O6/c1-20(23,24)19(26)27-7-5-3-2-4-6-18(25)30-21-12-15-10-16(13-21)22(17(11-15)14-21)28-8-9-29-22/h15-17H,2-14H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate?
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate has a molecular weight of 430.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate is sourced from PubChem (CID 58108106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).