ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate

C16H26O2S2 — CID 135024211

IUPACethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate
SMILESC=C(C)[C@H]1CC2(CC[C@]1(C)C(=O)OCC)SCCCS2
InChIInChI=1S/C16H26O2S2/c1-5-18-14(17)15(4)7-8-16(11-13(15)12(2)3)19-9-6-10-20-16/h13H,2,5-11H2,1,3-4H3/t13-,15+/m1/s1
InChIKeyOVUGOESFYATRAK-HIFRSBDPSA-N
MW314.52 g/mol
LogP4.50
Rot. Bonds3

About ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate

ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate (PubChem CID 135024211) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nameethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate
PubChem CID135024211
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC Nameethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate
SMILESC=C(C)[C@H]1CC2(CC[C@]1(C)C(=O)OCC)SCCCS2
InChIInChI=1S/C16H26O2S2/c1-5-18-14(17)15(4)7-8-16(11-13(15)12(2)3)19-9-6-10-20-16/h13H,2,5-11H2,1,3-4H3/t13-,15+/m1/s1
InChIKeyOVUGOESFYATRAK-HIFRSBDPSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate (CID 135024211) is ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate is C=C(C)[C@H]1CC2(CC[C@]1(C)C(=O)OCC)SCCCS2.
What is the InChIKey of ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate?
The InChIKey is OVUGOESFYATRAK-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H26O2S2/c1-5-18-14(17)15(4)7-8-16(11-13(15)12(2)3)19-9-6-10-20-16/h13H,2,5-11H2,1,3-4H3/t13-,15+/m1/s1.
What are the key properties of ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate?
ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate has a molecular weight of 314.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135024211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).