(5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone

C20H22N2O6S2 — CID 11465101

IUPAC(5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
SMILESCC[C@@H]1COC(=O)c2ccc(s2)C(=O)OC[C@@H](CC)NC(=O)c2ccc(s2)C(=O)N1
InChIInChI=1S/C20H22N2O6S2/c1-3-11-9-27-19(25)15-7-8-16(30-15)20(26)28-10-12(4-2)22-18(24)14-6-5-13(29-14)17(23)21-11/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23)(H,22,24)/t11-,12-/m1/s1
InChIKeyUJQXIEXNMNABCF-VXGBXAGGSA-N
MW450.54 g/mol
LogP2.85
Rot. Bonds2

About (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone

(5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone (PubChem CID 11465101) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone.

Molecular Properties

Compound Name(5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
PubChem CID11465101
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Name(5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
SMILESCC[C@@H]1COC(=O)c2ccc(s2)C(=O)OC[C@@H](CC)NC(=O)c2ccc(s2)C(=O)N1
InChIInChI=1S/C20H22N2O6S2/c1-3-11-9-27-19(25)15-7-8-16(30-15)20(26)28-10-12(4-2)22-18(24)14-6-5-13(29-14)17(23)21-11/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23)(H,22,24)/t11-,12-/m1/s1
InChIKeyUJQXIEXNMNABCF-VXGBXAGGSA-N
XLogP2.85
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone with MolForge

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Related Compounds

(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone
CID 11385239
(5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
CID 11167500
5,15-diethyl-3,17-dioxa-6,14-diazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
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Frequently Asked Questions

What is the IUPAC name of (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
The IUPAC name of (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone (CID 11465101) is (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone.
What is the SMILES notation for (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
The canonical SMILES for (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone is CC[C@@H]1COC(=O)c2ccc(s2)C(=O)OC[C@@H](CC)NC(=O)c2ccc(s2)C(=O)N1.
What is the InChIKey of (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
The InChIKey is UJQXIEXNMNABCF-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-3-11-9-27-19(25)15-7-8-16(30-15)20(26)28-10-12(4-2)22-18(24)14-6-5-13(29-14)17(23)21-11/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23)(H,22,24)/t11-,12-/m1/s1.
What are the key properties of (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
(5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone has a molecular weight of 450.54 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone is sourced from PubChem (CID 11465101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).