7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one

C10H14O4S2 — CID 13148505

IUPAC7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
SMILESCOC1C(C(C)=O)COC(=O)C12SCCS2
InChIInChI=1S/C10H14O4S2/c1-6(11)7-5-14-9(12)10(8(7)13-2)15-3-4-16-10/h7-8H,3-5H2,1-2H3
InChIKeyVUEFDGJYMSHXKJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP0.94
Rot. Bonds2

About 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one

7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one (PubChem CID 13148505) has the molecular formula C10H14O4S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
PubChem CID13148505
Molecular FormulaC10H14O4S2
Molecular Weight262.35 g/mol
Exact Mass262.03
IUPAC Name7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
SMILESCOC1C(C(C)=O)COC(=O)C12SCCS2
InChIInChI=1S/C10H14O4S2/c1-6(11)7-5-14-9(12)10(8(7)13-2)15-3-4-16-10/h7-8H,3-5H2,1-2H3
InChIKeyVUEFDGJYMSHXKJ-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The IUPAC name of 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one (CID 13148505) is 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one.
What is the SMILES notation for 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The canonical SMILES for 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one is COC1C(C(C)=O)COC(=O)C12SCCS2.
What is the InChIKey of 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The InChIKey is VUEFDGJYMSHXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S2/c1-6(11)7-5-14-9(12)10(8(7)13-2)15-3-4-16-10/h7-8H,3-5H2,1-2H3.
What are the key properties of 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one has a molecular weight of 262.35 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one is sourced from PubChem (CID 13148505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).