2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde

C11H18O2S2 — CID 11064712

IUPAC2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
SMILESC[C@@H]1CC[C@@H](CC=O)OC12SCCCS2
InChIInChI=1S/C11H18O2S2/c1-9-3-4-10(5-6-12)13-11(9)14-7-2-8-15-11/h6,9-10H,2-5,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyILZWMEYSIBMBOC-ZJUUUORDSA-N
MW246.40 g/mol
LogP2.91
Rot. Bonds2

About 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde

2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde (PubChem CID 11064712) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
PubChem CID11064712
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
SMILESC[C@@H]1CC[C@@H](CC=O)OC12SCCCS2
InChIInChI=1S/C11H18O2S2/c1-9-3-4-10(5-6-12)13-11(9)14-7-2-8-15-11/h6,9-10H,2-5,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyILZWMEYSIBMBOC-ZJUUUORDSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.91
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

2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde
CID 135044259
2-Methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one
CID 166955214
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-Methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
CID 79922962
(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde
CID 102331673
2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 102483778
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-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
CID 102483786
3-Methoxy-3-(thian-3-yl)propanal
CID 105443354

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
The IUPAC name of 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde (CID 11064712) is 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde.
What is the SMILES notation for 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
The canonical SMILES for 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde is C[C@@H]1CC[C@@H](CC=O)OC12SCCCS2.
What is the InChIKey of 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
The InChIKey is ILZWMEYSIBMBOC-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-9-3-4-10(5-6-12)13-11(9)14-7-2-8-15-11/h6,9-10H,2-5,7-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde has a molecular weight of 246.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde is sourced from PubChem (CID 11064712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).