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

C13H22O3S2 — CID 102483785

IUPACmethyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CC2(CC(C)(C)O1)SCCCS2
InChIInChI=1S/C13H22O3S2/c1-12(2)9-13(17-5-4-6-18-13)8-10(16-12)7-11(14)15-3/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyWTQYRSVPUFBYAH-JTQLQIEISA-N
MW290.45 g/mol
LogP3.07
Rot. Bonds2

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

methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate (PubChem CID 102483785) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
PubChem CID102483785
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Namemethyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CC2(CC(C)(C)O1)SCCCS2
InChIInChI=1S/C13H22O3S2/c1-12(2)9-13(17-5-4-6-18-13)8-10(16-12)7-11(14)15-3/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyWTQYRSVPUFBYAH-JTQLQIEISA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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

Analyze methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate with MolForge

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Related Compounds

Methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate
CID 175545787
2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332361
2-[(8R,10S,11S)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332365
2-[(8R,10R,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332989
2-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 102483779
2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 102483782
methyl 2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
CID 102483784
methyl 2-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
CID 102483786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate (CID 102483785) is methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate is COC(=O)C[C@H]1CC2(CC(C)(C)O1)SCCCS2.
What is the InChIKey of methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is WTQYRSVPUFBYAH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22O3S2/c1-12(2)9-13(17-5-4-6-18-13)8-10(16-12)7-11(14)15-3/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 290.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 102483785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).