dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate

C16H16O5S2 — CID 25243307

IUPACdimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(SCCS2)c2ccccc2C1O
InChIInChI=1S/C16H16O5S2/c1-20-14(18)11-12(15(19)21-2)16(22-7-8-23-16)10-6-4-3-5-9(10)13(11)17/h3-6,13,17H,7-8H2,1-2H3
InChIKeyMLIRXSQQOCOIAD-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.01
Rot. Bonds2

About dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate

dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate (PubChem CID 25243307) has the molecular formula C16H16O5S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
PubChem CID25243307
Molecular FormulaC16H16O5S2
Molecular Weight352.43 g/mol
Exact Mass352.04
IUPAC Namedimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(SCCS2)c2ccccc2C1O
InChIInChI=1S/C16H16O5S2/c1-20-14(18)11-12(15(19)21-2)16(22-7-8-23-16)10-6-4-3-5-9(10)13(11)17/h3-6,13,17H,7-8H2,1-2H3
InChIKeyMLIRXSQQOCOIAD-UHFFFAOYSA-N
XLogP2.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?
The IUPAC name of dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate (CID 25243307) is dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate.
What is the SMILES notation for dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?
The canonical SMILES for dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(SCCS2)c2ccccc2C1O.
What is the InChIKey of dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?
The InChIKey is MLIRXSQQOCOIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S2/c1-20-14(18)11-12(15(19)21-2)16(22-7-8-23-16)10-6-4-3-5-9(10)13(11)17/h3-6,13,17H,7-8H2,1-2H3.
What are the key properties of dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?
dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate is sourced from PubChem (CID 25243307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).