[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

C18H26F2O4S2 — CID 118262051

IUPAC[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2
InChIInChI=1S/C18H26F2O4S2/c1-15(19,20)14(23)24-17-4-11-2-12(5-17)18(13(3-11)6-17)25-9-16(7-21,8-22)10-26-18/h11-13,21-22H,2-10H2,1H3
InChIKeyOIRNKEHQGBTJHT-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.91
Rot. Bonds4

About [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (PubChem CID 118262051) has the molecular formula C18H26F2O4S2 and a molecular weight of 408.53 g/mol. Its IUPAC name is [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
PubChem CID118262051
Molecular FormulaC18H26F2O4S2
Molecular Weight408.53 g/mol
Exact Mass408.12
IUPAC Name[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2
InChIInChI=1S/C18H26F2O4S2/c1-15(19,20)14(23)24-17-4-11-2-12(5-17)18(13(3-11)6-17)25-9-16(7-21,8-22)10-26-18/h11-13,21-22H,2-10H2,1H3
InChIKeyOIRNKEHQGBTJHT-UHFFFAOYSA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (CID 118262051) is [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.
What is the SMILES notation for [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The canonical SMILES for [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C(C3)C2.
What is the InChIKey of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
The InChIKey is OIRNKEHQGBTJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O4S2/c1-15(19,20)14(23)24-17-4-11-2-12(5-17)18(13(3-11)6-17)25-9-16(7-21,8-22)10-26-18/h11-13,21-22H,2-10H2,1H3.
What are the key properties of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate has a molecular weight of 408.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 118262051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).