[3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate

C16H14O7S — CID 15231003

IUPAC[3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate
SMILESCC(=O)Oc1c(C(OC(C)=O)OC(C)=O)c(=O)sc2ccccc12
InChIInChI=1S/C16H14O7S/c1-8(17)21-14-11-6-4-5-7-12(11)24-15(20)13(14)16(22-9(2)18)23-10(3)19/h4-7,16H,1-3H3
InChIKeyHCVRDUTYHJTUFJ-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.31
Rot. Bonds4

About [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate

[3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate (PubChem CID 15231003) has the molecular formula C16H14O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate.

Molecular Properties

Compound Name[3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate
PubChem CID15231003
Molecular FormulaC16H14O7S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name[3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate
SMILESCC(=O)Oc1c(C(OC(C)=O)OC(C)=O)c(=O)sc2ccccc12
InChIInChI=1S/C16H14O7S/c1-8(17)21-14-11-6-4-5-7-12(11)24-15(20)13(14)16(22-9(2)18)23-10(3)19/h4-7,16H,1-3H3
InChIKeyHCVRDUTYHJTUFJ-UHFFFAOYSA-N
XLogP2.31
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate?
The IUPAC name of [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate (CID 15231003) is [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate.
What is the SMILES notation for [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate?
The canonical SMILES for [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate is CC(=O)Oc1c(C(OC(C)=O)OC(C)=O)c(=O)sc2ccccc12.
What is the InChIKey of [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate?
The InChIKey is HCVRDUTYHJTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7S/c1-8(17)21-14-11-6-4-5-7-12(11)24-15(20)13(14)16(22-9(2)18)23-10(3)19/h4-7,16H,1-3H3.
What are the key properties of [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate?
[3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate has a molecular weight of 350.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diacetyloxymethyl)-2-oxothiochromen-4-yl] acetate is sourced from PubChem (CID 15231003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).