2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one

C17H20O5S — CID 70624588

IUPAC2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one
SMILESCOCC1C(C(C)=O)C(=O)c2c(ccc3c2CCCC3)S1(=O)=O
InChIInChI=1S/C17H20O5S/c1-10(18)15-14(9-22-2)23(20,21)13-8-7-11-5-3-4-6-12(11)16(13)17(15)19/h7-8,14-15H,3-6,9H2,1-2H3
InChIKeyVBBJJBZDHHIBOV-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.76
Rot. Bonds3

About 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one

2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one (PubChem CID 70624588) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one.

Molecular Properties

Compound Name2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one
PubChem CID70624588
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one
SMILESCOCC1C(C(C)=O)C(=O)c2c(ccc3c2CCCC3)S1(=O)=O
InChIInChI=1S/C17H20O5S/c1-10(18)15-14(9-22-2)23(20,21)13-8-7-11-5-3-4-6-12(11)16(13)17(15)19/h7-8,14-15H,3-6,9H2,1-2H3
InChIKeyVBBJJBZDHHIBOV-UHFFFAOYSA-N
XLogP1.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one?
The IUPAC name of 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one (CID 70624588) is 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one.
What is the SMILES notation for 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one?
The canonical SMILES for 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one is COCC1C(C(C)=O)C(=O)c2c(ccc3c2CCCC3)S1(=O)=O.
What is the InChIKey of 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one?
The InChIKey is VBBJJBZDHHIBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-10(18)15-14(9-22-2)23(20,21)13-8-7-11-5-3-4-6-12(11)16(13)17(15)19/h7-8,14-15H,3-6,9H2,1-2H3.
What are the key properties of 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one?
2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one has a molecular weight of 336.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(methoxymethyl)-4,4-dioxo-2,3,7,8,9,10-hexahydrobenzo[f]thiochromen-1-one is sourced from PubChem (CID 70624588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).