8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one

C21H34O3S2 — CID 625946

IUPAC8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one
SMILESCCCCCC1CCCC2(CC(O)CC#CCCC(=O)O1)SCCCS2
InChIInChI=1S/C21H34O3S2/c1-2-3-5-11-19-12-8-14-21(25-15-9-16-26-21)17-18(22)10-6-4-7-13-20(23)24-19/h18-19,22H,2-3,5,7-17H2,1H3
InChIKeyVKWIFDFIOBRTQF-UHFFFAOYSA-N
MW398.63 g/mol
LogP5.15
Rot. Bonds4

About 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one

8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one (PubChem CID 625946) has the molecular formula C21H34O3S2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one.

Molecular Properties

Compound Name8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one
PubChem CID625946
Molecular FormulaC21H34O3S2
Molecular Weight398.63 g/mol
Exact Mass398.19
IUPAC Name8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one
SMILESCCCCCC1CCCC2(CC(O)CC#CCCC(=O)O1)SCCCS2
InChIInChI=1S/C21H34O3S2/c1-2-3-5-11-19-12-8-14-21(25-15-9-16-26-21)17-18(22)10-6-4-7-13-20(23)24-19/h18-19,22H,2-3,5,7-17H2,1H3
InChIKeyVKWIFDFIOBRTQF-UHFFFAOYSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-14-pentyl-1-oxacyclotetradec-5-yne-2,10-dione
CID 607432
6-icosyloxan-2-one
CID 100966702
8-octyloxocan-2-one
CID 90108064
(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-pentacosyloxolan-2-one
CID 11102176
5-octyloxolan-2-one
CID 16821
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
(5R)-5-butyloxolan-2-one
CID 7057971
(1R,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
CID 11727136
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
(6R)-6-[(5S)-5-methylheptyl]oxan-2-one
CID 163061475
10-(7-hydroxyheptyl)oxecan-2-one
CID 141387708

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one?
The IUPAC name of 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one (CID 625946) is 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one.
What is the SMILES notation for 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one?
The canonical SMILES for 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one is CCCCCC1CCCC2(CC(O)CC#CCCC(=O)O1)SCCCS2.
What is the InChIKey of 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one?
The InChIKey is VKWIFDFIOBRTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S2/c1-2-3-5-11-19-12-8-14-21(25-15-9-16-26-21)17-18(22)10-6-4-7-13-20(23)24-19/h18-19,22H,2-3,5,7-17H2,1H3.
What are the key properties of 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one?
8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one has a molecular weight of 398.63 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-16-pentyl-15-oxa-1,5-dithiaspiro[5.13]nonadec-10-yn-14-one is sourced from PubChem (CID 625946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).