(5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate

C11H16O6S2 — CID 15186320

IUPAC(5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate
SMILESCC(=O)OCC1CSCC(=O)OCCOC(=O)CS1
InChIInChI=1S/C11H16O6S2/c1-8(12)17-4-9-5-18-6-10(13)15-2-3-16-11(14)7-19-9/h9H,2-7H2,1H3
InChIKeyBFLKQRSEJPZRNX-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.48
Rot. Bonds2

About (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate

(5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate (PubChem CID 15186320) has the molecular formula C11H16O6S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate.

Molecular Properties

Compound Name(5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate
PubChem CID15186320
Molecular FormulaC11H16O6S2
Molecular Weight308.38 g/mol
Exact Mass308.04
IUPAC Name(5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate
SMILESCC(=O)OCC1CSCC(=O)OCCOC(=O)CS1
InChIInChI=1S/C11H16O6S2/c1-8(12)17-4-9-5-18-6-10(13)15-2-3-16-11(14)7-19-9/h9H,2-7H2,1H3
InChIKeyBFLKQRSEJPZRNX-UHFFFAOYSA-N
XLogP0.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate?
The IUPAC name of (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate (CID 15186320) is (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate.
What is the SMILES notation for (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate?
The canonical SMILES for (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate is CC(=O)OCC1CSCC(=O)OCCOC(=O)CS1.
What is the InChIKey of (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate?
The InChIKey is BFLKQRSEJPZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S2/c1-8(12)17-4-9-5-18-6-10(13)15-2-3-16-11(14)7-19-9/h9H,2-7H2,1H3.
What are the key properties of (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate?
(5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate has a molecular weight of 308.38 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,12-dioxo-1,4-dioxa-7,10-dithiacyclododec-8-yl)methyl acetate is sourced from PubChem (CID 15186320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).