methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate

C13H22O3S2 — CID 102483784

IUPACmethyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
SMILESCC[C@@H]1CC2(C[C@H](CC(=O)OC)O1)SCCCS2
InChIInChI=1S/C13H22O3S2/c1-3-10-8-13(17-5-4-6-18-13)9-11(16-10)7-12(14)15-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyBAZJEOQAASSYOS-MNOVXSKESA-N
MW290.45 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate

methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate (PubChem CID 102483784) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
PubChem CID102483784
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Namemethyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
SMILESCC[C@@H]1CC2(C[C@H](CC(=O)OC)O1)SCCCS2
InChIInChI=1S/C13H22O3S2/c1-3-10-8-13(17-5-4-6-18-13)9-11(16-10)7-12(14)15-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyBAZJEOQAASSYOS-MNOVXSKESA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
The IUPAC name of methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate (CID 102483784) is methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate.
What is the SMILES notation for methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
The canonical SMILES for methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate is CC[C@@H]1CC2(C[C@H](CC(=O)OC)O1)SCCCS2.
What is the InChIKey of methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
The InChIKey is BAZJEOQAASSYOS-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22O3S2/c1-3-10-8-13(17-5-4-6-18-13)9-11(16-10)7-12(14)15-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate has a molecular weight of 290.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate is sourced from PubChem (CID 102483784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).