2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate

C22H16O5S — CID 118974778

IUPAC2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCSc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C22H16O5S/c1-13-5-2-3-6-14(13)20(23)26-11-12-28-18-10-9-17-19-15(18)7-4-8-16(19)21(24)27-22(17)25/h2-10H,11-12H2,1H3
InChIKeyYXRZZFDRUFVNRJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.41
Rot. Bonds5

About 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate

2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate (PubChem CID 118974778) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate
PubChem CID118974778
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCSc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C22H16O5S/c1-13-5-2-3-6-14(13)20(23)26-11-12-28-18-10-9-17-19-15(18)7-4-8-16(19)21(24)27-22(17)25/h2-10H,11-12H2,1H3
InChIKeyYXRZZFDRUFVNRJ-UHFFFAOYSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate?
The IUPAC name of 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate (CID 118974778) is 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate.
What is the SMILES notation for 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate?
The canonical SMILES for 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCSc1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate?
The InChIKey is YXRZZFDRUFVNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-13-5-2-3-6-14(13)20(23)26-11-12-28-18-10-9-17-19-15(18)7-4-8-16(19)21(24)27-22(17)25/h2-10H,11-12H2,1H3.
What are the key properties of 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate?
2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate has a molecular weight of 392.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]ethyl 2-methylbenzoate is sourced from PubChem (CID 118974778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).