1,13-dioxa-7-thiacyclotritriacontane-2,12-dione

C30H56O4S — CID 90993492

IUPAC1,13-dioxa-7-thiacyclotritriacontane-2,12-dione
SMILESO=C1CCCCSCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO1
InChIInChI=1S/C30H56O4S/c31-29-23-17-21-27-35-28-22-18-24-30(32)34-26-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-25-33-29/h1-28H2
InChIKeyRGXYIRDTZUJBEI-UHFFFAOYSA-N
MW512.84 g/mol
LogP9.18
Rot. Bonds

About 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione

1,13-dioxa-7-thiacyclotritriacontane-2,12-dione (PubChem CID 90993492) has the molecular formula C30H56O4S and a molecular weight of 512.84 g/mol. Its IUPAC name is 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione.

Molecular Properties

Compound Name1,13-dioxa-7-thiacyclotritriacontane-2,12-dione
PubChem CID90993492
Molecular FormulaC30H56O4S
Molecular Weight512.84 g/mol
Exact Mass512.39
IUPAC Name1,13-dioxa-7-thiacyclotritriacontane-2,12-dione
SMILESO=C1CCCCSCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO1
InChIInChI=1S/C30H56O4S/c31-29-23-17-21-27-35-28-22-18-24-30(32)34-26-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-25-33-29/h1-28H2
InChIKeyRGXYIRDTZUJBEI-UHFFFAOYSA-N
XLogP9.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,19-dioxa-6,24-dithiacyclohexatriacontane-18,36-dione
CID 14268111
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
1,10,19-trioxa-3,12,21-trithiacycloheptacosane-9,18,27-trione
CID 10790900
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
formonitrile;oxepan-2-one
CID 174857419
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
1,6-dioxacyclohexacosane-2,5-dione
CID 121270960
1,6-dioxacyclohexadecane-2,5-dione
CID 22483454
1,5-dioxacycloheptadecan-6-one
CID 101379829

Frequently Asked Questions

What is the IUPAC name of 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione?
The IUPAC name of 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione (CID 90993492) is 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione.
What is the SMILES notation for 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione?
The canonical SMILES for 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione is O=C1CCCCSCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO1.
What is the InChIKey of 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione?
The InChIKey is RGXYIRDTZUJBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4S/c31-29-23-17-21-27-35-28-22-18-24-30(32)34-26-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-25-33-29/h1-28H2.
What are the key properties of 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione?
1,13-dioxa-7-thiacyclotritriacontane-2,12-dione has a molecular weight of 512.84 g/mol, XLogP of 9.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-dioxa-7-thiacyclotritriacontane-2,12-dione is sourced from PubChem (CID 90993492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).