methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

C20H23NO7S — CID 41008397

IUPACmethyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN([C@@H]1CCS(=O)(=O)C1)C3
InChIInChI=1S/C20H23NO7S/c1-11-15-6-13-8-21(14-4-5-29(24,25)9-14)10-27-18(13)12(2)19(15)28-20(23)16(11)7-17(22)26-3/h6,14H,4-5,7-10H2,1-3H3/t14-/m1/s1
InChIKeyQQAJVUKXZVKKBN-CQSZACIVSA-N
MW421.47 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate (PubChem CID 41008397) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
PubChem CID41008397
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Namemethyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN([C@@H]1CCS(=O)(=O)C1)C3
InChIInChI=1S/C20H23NO7S/c1-11-15-6-13-8-21(14-4-5-29(24,25)9-14)10-27-18(13)12(2)19(15)28-20(23)16(11)7-17(22)26-3/h6,14H,4-5,7-10H2,1-3H3/t14-/m1/s1
InChIKeyQQAJVUKXZVKKBN-CQSZACIVSA-N
XLogP1.46
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The IUPAC name of methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate (CID 41008397) is methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN([C@@H]1CCS(=O)(=O)C1)C3.
What is the InChIKey of methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The InChIKey is QQAJVUKXZVKKBN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-11-15-6-13-8-21(14-4-5-29(24,25)9-14)10-27-18(13)12(2)19(15)28-20(23)16(11)7-17(22)26-3/h6,14H,4-5,7-10H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate has a molecular weight of 421.47 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is sourced from PubChem (CID 41008397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).