(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C18H20O6S — CID 8736191

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1ccc2c(COC(=O)C[C@H]3CCS(=O)(=O)C3)cc(=O)oc2c1C
InChIInChI=1S/C18H20O6S/c1-11-3-4-15-14(8-17(20)24-18(15)12(11)2)9-23-16(19)7-13-5-6-25(21,22)10-13/h3-4,8,13H,5-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyLHHFOWBYAYVYHQ-CYBMUJFWSA-N
MW364.42 g/mol
LogP2.28
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736191) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736191
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1ccc2c(COC(=O)C[C@H]3CCS(=O)(=O)C3)cc(=O)oc2c1C
InChIInChI=1S/C18H20O6S/c1-11-3-4-15-14(8-17(20)24-18(15)12(11)2)9-23-16(19)7-13-5-6-25(21,22)10-13/h3-4,8,13H,5-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyLHHFOWBYAYVYHQ-CYBMUJFWSA-N
XLogP2.28
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906752
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60508730
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2478970
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4688181
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 71896872
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188324
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 95586548
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8736191) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is Cc1ccc2c(COC(=O)C[C@H]3CCS(=O)(=O)C3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is LHHFOWBYAYVYHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20O6S/c1-11-3-4-15-14(8-17(20)24-18(15)12(11)2)9-23-16(19)7-13-5-6-25(21,22)10-13/h3-4,8,13H,5-7,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 364.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).