2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde

C15H26O2S2 — CID 135044259

IUPAC2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde
SMILESCCCCC[C@H]1OC(CC=O)CCC12SCCCS2
InChIInChI=1S/C15H26O2S2/c1-2-3-4-6-14-15(18-11-5-12-19-15)9-7-13(17-14)8-10-16/h10,13-14H,2-9,11-12H2,1H3/t13?,14-/m1/s1
InChIKeyXLQQKIZGILRTPT-ARLHGKGLSA-N
MW302.50 g/mol
LogP4.27
Rot. Bonds6

About 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde

2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde (PubChem CID 135044259) has the molecular formula C15H26O2S2 and a molecular weight of 302.50 g/mol. Its IUPAC name is 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde
PubChem CID135044259
Molecular FormulaC15H26O2S2
Molecular Weight302.50 g/mol
Exact Mass302.14
IUPAC Name2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde
SMILESCCCCC[C@H]1OC(CC=O)CCC12SCCCS2
InChIInChI=1S/C15H26O2S2/c1-2-3-4-6-14-15(18-11-5-12-19-15)9-7-13(17-14)8-10-16/h10,13-14H,2-9,11-12H2,1H3/t13?,14-/m1/s1
InChIKeyXLQQKIZGILRTPT-ARLHGKGLSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(7R,9S)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one
CID 135030977
1-[(7R,9R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]butan-2-one
CID 135031088
2-(2-Propan-2-ylsulfanyloxan-2-yl)acetaldehyde
CID 87621030
2-[2,4-Bis(methylsulfanyl)oxan-2-yl]acetaldehyde
CID 87621993
7-Oxa-1-thiaspiro[5.5]undecan-10-one
CID 10375187
2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 11064712
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde?
The IUPAC name of 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde (CID 135044259) is 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde.
What is the SMILES notation for 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde?
The canonical SMILES for 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde is CCCCC[C@H]1OC(CC=O)CCC12SCCCS2.
What is the InChIKey of 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde?
The InChIKey is XLQQKIZGILRTPT-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H26O2S2/c1-2-3-4-6-14-15(18-11-5-12-19-15)9-7-13(17-14)8-10-16/h10,13-14H,2-9,11-12H2,1H3/t13?,14-/m1/s1.
What are the key properties of 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde?
2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde has a molecular weight of 302.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde is sourced from PubChem (CID 135044259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).