2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde

C13H22O2S2 — CID 57332361

IUPAC2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
SMILESCC[C@@H]1CC2(SCCCS2)[C@H](C)[C@H](CC=O)O1
InChIInChI=1S/C13H22O2S2/c1-3-11-9-13(16-7-4-8-17-13)10(2)12(15-11)5-6-14/h6,10-12H,3-5,7-9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyNSHLUEHBGDDXKI-UTUOFQBUSA-N
MW274.45 g/mol
LogP3.35
Rot. Bonds3

About 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde

2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde (PubChem CID 57332361) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
PubChem CID57332361
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
SMILESCC[C@@H]1CC2(SCCCS2)[C@H](C)[C@H](CC=O)O1
InChIInChI=1S/C13H22O2S2/c1-3-11-9-13(16-7-4-8-17-13)10(2)12(15-11)5-6-14/h6,10-12H,3-5,7-9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyNSHLUEHBGDDXKI-UTUOFQBUSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal
CID 135005942
2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde
CID 135044259
2-(Oxan-3-yl)thiane-3-carbaldehyde
CID 57276079
2-Methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one
CID 166955214
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal
CID 170318571
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal
CID 170318577
2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 11064712
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
3-Hydroxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanal
CID 79913878
3-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
CID 79922565
2-Methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
CID 79922962

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde?
The IUPAC name of 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde (CID 57332361) is 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde.
What is the SMILES notation for 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde?
The canonical SMILES for 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde is CC[C@@H]1CC2(SCCCS2)[C@H](C)[C@H](CC=O)O1.
What is the InChIKey of 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde?
The InChIKey is NSHLUEHBGDDXKI-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-3-11-9-13(16-7-4-8-17-13)10(2)12(15-11)5-6-14/h6,10-12H,3-5,7-9H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde?
2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde has a molecular weight of 274.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde is sourced from PubChem (CID 57332361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).