[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate

C17H24F2O4S2 — CID 163467583

IUPAC[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C3C2
InChIInChI=1S/C17H24F2O4S2/c1-14(18,19)13(22)23-16-3-10-2-11(4-16)17(12(10)5-16)24-8-15(6-20,7-21)9-25-17/h10-12,20-21H,2-9H2,1H3
InChIKeyBTWWFUFFLCLGOJ-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.52
Rot. Bonds4

About [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate

[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate (PubChem CID 163467583) has the molecular formula C17H24F2O4S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate
PubChem CID163467583
Molecular FormulaC17H24F2O4S2
Molecular Weight394.51 g/mol
Exact Mass394.11
IUPAC Name[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C3C2
InChIInChI=1S/C17H24F2O4S2/c1-14(18,19)13(22)23-16-3-10-2-11(4-16)17(12(10)5-16)24-8-15(6-20,7-21)9-25-17/h10-12,20-21H,2-9H2,1H3
InChIKeyBTWWFUFFLCLGOJ-UHFFFAOYSA-N
XLogP2.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate?
The IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate (CID 163467583) is [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate.
What is the SMILES notation for [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate?
The canonical SMILES for [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCC(CO)(CO)CS1)C3C2.
What is the InChIKey of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate?
The InChIKey is BTWWFUFFLCLGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O4S2/c1-14(18,19)13(22)23-16-3-10-2-11(4-16)17(12(10)5-16)24-8-15(6-20,7-21)9-25-17/h10-12,20-21H,2-9H2,1H3.
What are the key properties of [5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate?
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate has a molecular weight of 394.51 g/mol, XLogP of 2.52, 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'-tricyclo[3.3.1.03,7]nonane]-1'-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 163467583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).