N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide

C18H18N2O6S — CID 54425813

IUPACN-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide
SMILESCC(=O)c1cc2c(s1)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C18H18N2O6S/c1-9(21)13-8-12-15(27-13)14(16(22)18(2,3)26-12)19-17(23)10-5-4-6-11(7-10)20(24)25/h4-8,14,16,22H,1-3H3,(H,19,23)/t14-,16+/m0/s1
InChIKeyWDZKOOOGBNZSAF-GOEBONIOSA-N
MW390.42 g/mol
LogP2.86
Rot. Bonds4

About N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide

N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide (PubChem CID 54425813) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide
PubChem CID54425813
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC NameN-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide
SMILESCC(=O)c1cc2c(s1)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C18H18N2O6S/c1-9(21)13-8-12-15(27-13)14(16(22)18(2,3)26-12)19-17(23)10-5-4-6-11(7-10)20(24)25/h4-8,14,16,22H,1-3H3,(H,19,23)/t14-,16+/m0/s1
InChIKeyWDZKOOOGBNZSAF-GOEBONIOSA-N
XLogP2.86
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide?
The IUPAC name of N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide (CID 54425813) is N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide is CC(=O)c1cc2c(s1)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)[C@@H](O)C(C)(C)O2.
What is the InChIKey of N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide?
The InChIKey is WDZKOOOGBNZSAF-GOEBONIOSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-9(21)13-8-12-15(27-13)14(16(22)18(2,3)26-12)19-17(23)10-5-4-6-11(7-10)20(24)25/h4-8,14,16,22H,1-3H3,(H,19,23)/t14-,16+/m0/s1.
What are the key properties of N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide?
N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide has a molecular weight of 390.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide is sourced from PubChem (CID 54425813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).