[(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate

C21H21NO8S — CID 177379815

IUPAC[(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)CC1SCc1ccco1
InChIInChI=1S/C21H21NO8S/c1-12(23)27-9-18-19(31-10-14-3-2-6-26-14)8-15(24)21(30-18)22-20(25)13-4-5-16-17(7-13)29-11-28-16/h2-7,18-19,21H,8-11H2,1H3,(H,22,25)/t18-,19?,21-/m1/s1
InChIKeyCSQJNWCGXIERDA-MBYSJIBESA-N
MW447.47 g/mol
LogP2.29
Rot. Bonds7

About [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate

[(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate (PubChem CID 177379815) has the molecular formula C21H21NO8S and a molecular weight of 447.47 g/mol. Its IUPAC name is [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate
PubChem CID177379815
Molecular FormulaC21H21NO8S
Molecular Weight447.47 g/mol
Exact Mass447.10
IUPAC Name[(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)CC1SCc1ccco1
InChIInChI=1S/C21H21NO8S/c1-12(23)27-9-18-19(31-10-14-3-2-6-26-14)8-15(24)21(30-18)22-20(25)13-4-5-16-17(7-13)29-11-28-16/h2-7,18-19,21H,8-11H2,1H3,(H,22,25)/t18-,19?,21-/m1/s1
InChIKeyCSQJNWCGXIERDA-MBYSJIBESA-N
XLogP2.29
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate (CID 177379815) is [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)CC1SCc1ccco1.
What is the InChIKey of [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate?
The InChIKey is CSQJNWCGXIERDA-MBYSJIBESA-N. The full InChI is InChI=1S/C21H21NO8S/c1-12(23)27-9-18-19(31-10-14-3-2-6-26-14)8-15(24)21(30-18)22-20(25)13-4-5-16-17(7-13)29-11-28-16/h2-7,18-19,21H,8-11H2,1H3,(H,22,25)/t18-,19?,21-/m1/s1.
What are the key properties of [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate?
[(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate has a molecular weight of 447.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 177379815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).