1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione

C21H36O6S3 — CID 10790900

IUPAC1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione
SMILESO=C1CCCCCSCOC(=O)CCCCCSCOC(=O)CCCCCSCO1
InChIInChI=1S/C21H36O6S3/c22-19-10-4-1-7-13-28-16-26-20(23)11-5-2-9-15-30-18-27-21(24)12-6-3-8-14-29-17-25-19/h1-18H2
InChIKeyHLXAFHPXEKLSLJ-UHFFFAOYSA-N
MW480.71 g/mol
LogP5.38
Rot. Bonds

About 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione

1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione (PubChem CID 10790900) has the molecular formula C21H36O6S3 and a molecular weight of 480.71 g/mol. Its IUPAC name is 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione.

Molecular Properties

Compound Name1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione
PubChem CID10790900
Molecular FormulaC21H36O6S3
Molecular Weight480.71 g/mol
Exact Mass480.17
IUPAC Name1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione
SMILESO=C1CCCCCSCOC(=O)CCCCCSCOC(=O)CCCCCSCO1
InChIInChI=1S/C21H36O6S3/c22-19-10-4-1-7-13-28-16-26-20(23)11-5-2-9-15-30-18-27-21(24)12-6-3-8-14-29-17-25-19/h1-18H2
InChIKeyHLXAFHPXEKLSLJ-UHFFFAOYSA-N
XLogP5.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1,19-dioxa-6,24-dithiacyclohexatriacontane-18,36-dione
CID 14268111
1,13-dioxa-7-thiacyclotritriacontane-2,12-dione
CID 90993492
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
1,3-dioxacyclopentadecane-4,15-dione
CID 54430729
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
thiacyclotridecan-4-one
CID 153313743
oxacyclododecane-2,12-dione
CID 14785770
1-oxacyclododec-9-en-2-one
CID 86140369
(10E)-1-oxacyclotridec-10-en-2-one
CID 14539994

Frequently Asked Questions

What is the IUPAC name of 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione?
The IUPAC name of 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione (CID 10790900) is 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione.
What is the SMILES notation for 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione?
The canonical SMILES for 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione is O=C1CCCCCSCOC(=O)CCCCCSCOC(=O)CCCCCSCO1.
What is the InChIKey of 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione?
The InChIKey is HLXAFHPXEKLSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6S3/c22-19-10-4-1-7-13-28-16-26-20(23)11-5-2-9-15-30-18-27-21(24)12-6-3-8-14-29-17-25-19/h1-18H2.
What are the key properties of 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione?
1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione has a molecular weight of 480.71 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione is sourced from PubChem (CID 10790900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).