(2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid

C20H17NO6S — CID 161231698

IUPAC(2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid
SMILESCS(=O)(=O)c1cccc2c1CC1=C2[C@H]2OCC[C@H]2n2cc(C(=O)O)c(=O)cc21
InChIInChI=1S/C20H17NO6S/c1-28(25,26)17-4-2-3-10-11(17)7-12-15-8-16(22)13(20(23)24)9-21(15)14-5-6-27-19(14)18(10)12/h2-4,8-9,14,19H,5-7H2,1H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyUYVHISZZBMEJRD-KUHUBIRLSA-N
MW399.42 g/mol
LogP1.76
Rot. Bonds2

About (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid

(2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid (PubChem CID 161231698) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid.

Molecular Properties

Compound Name(2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid
PubChem CID161231698
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name(2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid
SMILESCS(=O)(=O)c1cccc2c1CC1=C2[C@H]2OCC[C@H]2n2cc(C(=O)O)c(=O)cc21
InChIInChI=1S/C20H17NO6S/c1-28(25,26)17-4-2-3-10-11(17)7-12-15-8-16(22)13(20(23)24)9-21(15)14-5-6-27-19(14)18(10)12/h2-4,8-9,14,19H,5-7H2,1H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyUYVHISZZBMEJRD-KUHUBIRLSA-N
XLogP1.76
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid?
The IUPAC name of (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid (CID 161231698) is (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid.
What is the SMILES notation for (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid?
The canonical SMILES for (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid is CS(=O)(=O)c1cccc2c1CC1=C2[C@H]2OCC[C@H]2n2cc(C(=O)O)c(=O)cc21.
What is the InChIKey of (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid?
The InChIKey is UYVHISZZBMEJRD-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-28(25,26)17-4-2-3-10-11(17)7-12-15-8-16(22)13(20(23)24)9-21(15)14-5-6-27-19(14)18(10)12/h2-4,8-9,14,19H,5-7H2,1H3,(H,23,24)/t14-,19+/m1/s1.
What are the key properties of (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid?
(2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-16-methylsulfonyl-10-oxo-3-oxa-7-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),8,11,15(20),16,18-hexaene-9-carboxylic acid is sourced from PubChem (CID 161231698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).