N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C17H23NO5S — CID 91786689

IUPACN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1scc2c1OCCO2
InChIInChI=1S/C17H23NO5S/c1-11(2)3-6-21-13-9-20-5-4-12(13)18-17(19)16-15-14(10-24-16)22-7-8-23-15/h3,10,12-13H,4-9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyCJINUZZMWAKUGG-CHWSQXEVSA-N
MW353.44 g/mol
LogP2.39
Rot. Bonds5

About N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 91786689) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID91786689
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC NameN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1scc2c1OCCO2
InChIInChI=1S/C17H23NO5S/c1-11(2)3-6-21-13-9-20-5-4-12(13)18-17(19)16-15-14(10-24-16)22-7-8-23-15/h3,10,12-13H,4-9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyCJINUZZMWAKUGG-CHWSQXEVSA-N
XLogP2.39
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 91786689) is N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1scc2c1OCCO2.
What is the InChIKey of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is CJINUZZMWAKUGG-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-11(2)3-6-21-13-9-20-5-4-12(13)18-17(19)16-15-14(10-24-16)22-7-8-23-15/h3,10,12-13H,4-9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 91786689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).