(4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione

C20H32ClNO3 — CID 163113811

IUPAC(4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
SMILESC[C@@H]1CCCC/C(=C\Cl)C[C@@H](C(C)(C)C)OC(=O)C/C=C/N(C)C1=O
InChIInChI=1S/C20H32ClNO3/c1-15-9-6-7-10-16(14-21)13-17(20(2,3)4)25-18(23)11-8-12-22(5)19(15)24/h8,12,14-15,17H,6-7,9-11,13H2,1-5H3/b12-8+,16-14+/t15-,17+/m1/s1
InChIKeyTXSKGOYJIQLKGC-ATULFBAHSA-N
MW369.93 g/mol
LogP5.03
Rot. Bonds

About (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione

(4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione (PubChem CID 163113811) has the molecular formula C20H32ClNO3 and a molecular weight of 369.93 g/mol. Its IUPAC name is (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione.

Molecular Properties

Compound Name(4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
PubChem CID163113811
Molecular FormulaC20H32ClNO3
Molecular Weight369.93 g/mol
Exact Mass369.21
IUPAC Name(4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
SMILESC[C@@H]1CCCC/C(=C\Cl)C[C@@H](C(C)(C)C)OC(=O)C/C=C/N(C)C1=O
InChIInChI=1S/C20H32ClNO3/c1-15-9-6-7-10-16(14-21)13-17(20(2,3)4)25-18(23)11-8-12-22(5)19(15)24/h8,12,14-15,17H,6-7,9-11,13H2,1-5H3/b12-8+,16-14+/t15-,17+/m1/s1
InChIKeyTXSKGOYJIQLKGC-ATULFBAHSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.93
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione with MolForge

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Related Compounds

Palmyrolide A
CID 60201959
Madangolide
CID 10547620
(3S,6E,13S,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 71601282
(4E,13E)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
CID 46939790
(3R,6E,13R,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 60201849
(3S,6E,13R,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 60201850
(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 118722919
(3R,6E,13S,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 118722920
Laingolide A
CID 10711999
Laingolide
CID 21588230
CID 49831812
CID 49831812
(4Z)-15-tert-butyl-6,8,10,13-tetramethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
CID 155802203

Frequently Asked Questions

What is the IUPAC name of (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione?
The IUPAC name of (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione (CID 163113811) is (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione.
What is the SMILES notation for (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione?
The canonical SMILES for (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione is C[C@@H]1CCCC/C(=C\Cl)C[C@@H](C(C)(C)C)OC(=O)C/C=C/N(C)C1=O.
What is the InChIKey of (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione?
The InChIKey is TXSKGOYJIQLKGC-ATULFBAHSA-N. The full InChI is InChI=1S/C20H32ClNO3/c1-15-9-6-7-10-16(14-21)13-17(20(2,3)4)25-18(23)11-8-12-22(5)19(15)24/h8,12,14-15,17H,6-7,9-11,13H2,1-5H3/b12-8+,16-14+/t15-,17+/m1/s1.
What are the key properties of (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione?
(4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione has a molecular weight of 369.93 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione is sourced from PubChem (CID 163113811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).